------- Sr122.scf0 -------- --------- :ITE002: 2. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46587E+00 :EFG001: EFG = 1.55846 *10**21 V / m**2 V20 TOT/SRF= 1.34967 -0.02685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77923 0.00000 0.00000 -0.77923 0.00000 0.00000 0.00000 -0.77923 0.00000 0.00000 -0.77923 0.00000 0.00000 0.00000 1.55846 0.00000 0.00000 1.55846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.43341 *10**21 V / m**2 V20 TOT/SRF= 0.37534 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21671 0.00000 0.00000 -0.21671 0.00000 0.00000 0.00000 -0.21671 0.00000 0.00000 -0.21671 0.00000 0.00000 0.00000 0.43341 0.00000 0.00000 0.43341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28062E+00 :EFG003: EFG = -2.62793 *10**21 V / m**2 V20 TOT/SRF= -2.27586 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31397 0.00000 0.00000 1.31397 0.00000 0.00000 0.00000 1.31397 0.00000 0.00000 1.31397 0.00000 0.00000 0.00000 -2.62793 0.00000 0.00000 -2.62793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 504.571 0.000 0.000 -504.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060972E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528935E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528935E-03 :DEN : DENSITY INTEGRALS = -8590.157413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07121 -0.37727 -0.69395 v5,v5c,v5x -1.07121 -0.37727 -0.69395 :VZERY:v0,v0c,v0x -1.78139 -1.01763 -0.76376 v5,v5c,v5x -1.78139 -1.01763 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201764 -3.4201764 -3.4145845 -3.4145845 -3.4128222 :EIG00006: -3.4116052 -2.0543150 -2.0432956 -2.0432956 -2.0432331 :EIG00011: -2.0432331 -2.0429037 -2.0427042 -2.0424660 -2.0422753 :EIG00016: -2.0418747 -2.0418412 -0.7356674 -0.7295426 -0.7295426 :EIG00021: -0.3698315 -0.2422289 0.1317010 0.2493336 0.2664011 :EIG00026: 0.2664011 0.3115758 0.3430133 0.3430133 0.4178782 :EIG00031: 0.4220186 0.4639919 0.4839200 0.4839200 0.5094055 :EIG00036: 0.6196769 0.6826750 0.6826750 0.7244379 0.7260529 :EIG00041: 0.8575134 0.8819591 0.8843544 0.9358686 0.9501654 :EIG00046: 0.9501654 1.1346456 1.2025956 1.2025956 1.2269957 :EIG00051: 1.2622293 1.2622293 1.4221832 1.4221832 1.4360325 :EIG00056: 1.4367477 1.4530635 1.5245483 1.5663788 1.8145086 :EIG00061: 1.8928158 1.9160881 1.9563705 1.9563705 1.9976285 :EIG00066: 1.9976285 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262833 0.298683 2.00000000 :BAN00027: 27 0.276051 0.319353 2.00000000 :BAN00028: 28 0.300448 0.350881 2.00000000 :BAN00029: 29 0.326145 0.382024 2.00000000 :BAN00030: 30 0.360429 0.420799 2.00000000 :BAN00031: 31 0.366748 0.464084 2.00000000 :BAN00032: 32 0.394973 0.473723 2.00000000 :BAN00033: 33 0.410781 0.493108 1.95015278 :BAN00034: 34 0.429137 0.503655 1.81238563 :BAN00035: 35 0.445938 0.571204 0.17837031 :BAN00036: 36 0.446515 0.629133 0.05909128 :BAN00037: 37 0.533046 0.682817 0.00000000 :BAN00038: 38 0.534420 0.714941 0.00000000 :BAN00039: 39 0.673536 0.815693 0.00000000 :BAN00040: 40 0.726053 0.864999 0.00000000 :BAN00041: 41 0.808607 0.942182 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97504 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.57030 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3971 6.4493 6.1765 0.0286 2.1303 4.3190 0.0000 1.2616 1.2606 1.1974 2.4569 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3053 0.2338 0.3836 0.2701 6.1007 0.4025 0.0221 0.3168 :VZZ001: EFG INSIDE SPHERE 1 = 1.875007 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.820313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1846 1.601210.0214 0.0108 0.5296 1.0715 0.0000 2.0055 2.0056 2.0043 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2781 0.0124 -0.4639 9.9590 -2.0427 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2831 1.5888 0.2707 0.0624 0.3859 0.0104 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.642627 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.853543 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0023 5.6175 0.2231 0.0096 1.8744 3.7431 0.0000 0.0405 0.0498 0.0303 0.1026 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0478 0.2627 0.1092 0.2740 0.2172 0.3449 0.0089 0.3401 :VZZ003: EFG INSIDE SPHERE 3 = -2.315419 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.153743919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314406663 Ry :2S 001: 2S -59.239901442 Ry :2PP001: 2P* -50.941976935 Ry :2P 001: 2P -50.024565992 Ry :3S 001: 3S -5.909182843 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 390.590 0.000 0.000 390.590 :1S 002: 1S -860.146330843 Ry :2S 002: 2S -108.279059355 Ry :2PP002: 2P* -96.635561480 Ry :2P 002: 2P -93.948284230 Ry :3S 002: 3S -13.036676527 Ry :3PP002: 3P* -9.125662529 Ry :3P 002: 3P -8.756633773 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955070560 Ry :2S 003: 2S -157.564157424 Ry :2PP003: 2P* -143.302600842 Ry :2P 003: 2P -138.274557316 Ry :3S 003: 3S -23.562390827 Ry :3PP003: 3P* -18.383604550 Ry :3P 003: 3P -17.612817007 Ry :3DD003: 3D* -8.525867718 Ry :3D 003: 3D -8.391363820 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.958357 0.000000 14883.090782 14889.049139 :RTO002: 2 39.231552 0.000000 34991.543233 35030.774785 :RTO003: 3 135.945485 0.000000 59854.080517 59990.026003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3877283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581361 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8195032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8534889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466169 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0139715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0050942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0054331 :DIS : CHARGE DISTANCE ( 0.0139715 for atom 1 spin 1) 0.0087129 :BIG check (qbig,qrms,qtot) 0.466D-02 0.687D-02 0.871D-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 13.07031 DISTAN 0.0015348 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0033632 :REDuction and DMIX in Broyd: 1.0827 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0775701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.906832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 113.981 0.000 0.000 -113.981 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -113.981 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -113.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE003: 3. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46551E+00 :EFG001: EFG = 1.56452 *10**21 V / m**2 V20 TOT/SRF= 1.35491 -0.02718 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78226 0.00000 0.00000 -0.78226 0.00000 0.00000 0.00000 -0.78226 0.00000 0.00000 -0.78226 0.00000 0.00000 0.00000 1.56452 0.00000 0.00000 1.56452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.43817 *10**21 V / m**2 V20 TOT/SRF= 0.37947 -0.00552 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21908 0.00000 0.00000 -0.21908 0.00000 0.00000 0.00000 -0.21908 0.00000 0.00000 -0.21908 0.00000 0.00000 0.00000 0.43817 0.00000 0.00000 0.43817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28093E+00 :EFG003: EFG = -2.62099 *10**21 V / m**2 V20 TOT/SRF= -2.26984 -0.04120 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31050 0.00000 0.00000 1.31050 0.00000 0.00000 0.00000 1.31050 0.00000 0.00000 1.31050 0.00000 0.00000 0.00000 -2.62099 0.00000 0.00000 -2.62099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.681 0.000 0.000 -512.681 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113939E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113939E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9509002E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9509002E-03 :DEN : DENSITY INTEGRALS = -8590.138699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37683 -0.37683 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01766 -1.01766 :VZERO:v0,v0c,v0x -1.07083 -0.37683 -0.69400 v5,v5c,v5x -1.07083 -0.37683 -0.69400 :VZERY:v0,v0c,v0x -1.78143 -1.01766 -0.76377 v5,v5c,v5x -1.78143 -1.01766 -0.76377 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208535 -3.4208535 -3.4152635 -3.4152635 -3.4135271 :EIG00006: -3.4123107 -2.0539520 -2.0432468 -2.0432468 -2.0431844 :EIG00011: -2.0431844 -2.0428546 -2.0426551 -2.0424167 -2.0422264 :EIG00016: -2.0418252 -2.0417918 -0.7353669 -0.7291701 -0.7291701 :EIG00021: -0.3699318 -0.2422953 0.1316428 0.2489701 0.2660093 :EIG00026: 0.2660093 0.3109948 0.3427267 0.3427267 0.4174679 :EIG00031: 0.4214657 0.4633569 0.4834742 0.4834742 0.5087614 :EIG00036: 0.6199270 0.6825030 0.6825030 0.7244366 0.7259571 :EIG00041: 0.8572419 0.8821043 0.8840980 0.9362028 0.9502745 :EIG00046: 0.9502745 1.1346094 1.2025518 1.2025518 1.2270572 :EIG00051: 1.2622150 1.2622150 1.4221430 1.4221430 1.4360301 :EIG00056: 1.4367449 1.4529836 1.5245153 1.5661619 1.8144399 :EIG00061: 1.8927322 1.9163410 1.9563801 1.9563801 1.9975556 :EIG00066: 1.9975556 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262447 0.298485 2.00000000 :BAN00027: 27 0.275724 0.319069 2.00000000 :BAN00028: 28 0.300117 0.350388 2.00000000 :BAN00029: 29 0.325793 0.381441 2.00000000 :BAN00030: 30 0.359970 0.420236 2.00000000 :BAN00031: 31 0.366250 0.463448 2.00000000 :BAN00032: 32 0.394517 0.473642 2.00000000 :BAN00033: 33 0.410242 0.492659 1.95071636 :BAN00034: 34 0.428650 0.503335 1.81242432 :BAN00035: 35 0.445583 0.570933 0.17823015 :BAN00036: 36 0.445926 0.629341 0.05862917 :BAN00037: 37 0.532475 0.682644 0.00000000 :BAN00038: 38 0.533858 0.714793 0.00000000 :BAN00039: 39 0.673278 0.815667 0.00000000 :BAN00040: 40 0.725957 0.865036 0.00000000 :BAN00041: 41 0.808588 0.942287 0.00000000 Energy to separate low and high energystates: 0.08164 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97461 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56984 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.063590 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3973 6.4494 6.1809 0.0286 2.1303 4.3191 0.0000 1.2626 1.2616 1.1979 2.4589 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3760 0.0760 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3053 0.2335 0.3836 0.2698 6.1049 0.4019 0.0221 0.3165 :VZZ001: EFG INSIDE SPHERE 1 = 1.857864 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.819082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1846 1.600010.0213 0.0108 0.5292 1.0709 0.0000 2.0055 2.0056 2.0043 4.0060 0.0000 Q-s-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 -0.2782 0.0124 -0.4631 9.9590 -2.0426 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0844 0.2827 1.5876 0.2705 0.0623 0.3853 0.0104 0.4023 :VZZ002: EFG INSIDE SPHERE 2 = 0.662043 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.852376 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0022 5.6173 0.2223 0.0095 1.8743 3.7430 0.0000 0.0403 0.0497 0.0300 0.1023 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0490 5.5082 -0.7328 0.0060 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0477 0.2623 0.1091 0.2737 0.2163 0.3444 0.0089 0.3397 :VZZ003: EFG INSIDE SPHERE 3 = -2.313009 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.167853690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315233151 Ry :2S 001: 2S -59.240719226 Ry :2PP001: 2P* -50.942797470 Ry :2P 001: 2P -50.025386250 Ry :3S 001: 3S -5.909882599 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.095 0.000 0.000 395.095 :1S 002: 1S -860.146256344 Ry :2S 002: 2S -108.278994190 Ry :2PP002: 2P* -96.635494950 Ry :2P 002: 2P -93.948217884 Ry :3S 002: 3S -13.036624135 Ry :3PP002: 3P* -9.125610486 Ry :3P 002: 3P -8.756582049 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954651160 Ry :2S 003: 2S -157.563743342 Ry :2PP003: 2P* -143.302185747 Ry :2P 003: 2P -138.274142395 Ry :3S 003: 3S -23.561990561 Ry :3PP003: 3P* -18.383204224 Ry :3P 003: 3P -17.612417084 Ry :3DD003: 3D* -8.525467448 Ry :3D 003: 3D -8.390963697 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960536 0.000000 14883.093815 14889.054351 :RTO002: 2 39.229266 0.000000 34991.542646 35030.771912 :RTO003: 3 135.936888 0.000000 59854.079774 59990.016662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3822302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0626992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8182730 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8523213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0775701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0110866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0038438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0044132 :DIS : CHARGE DISTANCE ( 0.0110866 for atom 1 spin 1) 0.0068548 :BIG check (qbig,qrms,qtot) 0.370D-02 0.543D-02 0.685D-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 13.07019 DISTAN 0.0013607 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0027710 :REDuction and DMIX in Broyd: 1.0864 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8558 Expected 1.0000 Next 0.8569 All 0.8269 :INFO : Bounds 0.302D-01 0.200D+00 0.117D+00 0.302D-01 :DIRM : MEMORY 1/8 RESCALE 4.359 RED 0.856 PRED 1.000 NEXT 0.857 :INFO : DMIXM and Projections 0.302D-01 0.857D+00 :DIRP : |BROYD|= 0.203D-02 |PRATT|= 0.909D-03 ANGLE= 0.6 DEGREES :DIRB : |BROYD|= 0.871D-02 |PRATT|= 0.393D-02 ANGLE= 2.0 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3708148 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8144208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.907901 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.586 0.000 0.000 -117.586 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.586 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE004: 4. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46474E+00 :EFG001: EFG = 1.57951 *10**21 V / m**2 V20 TOT/SRF= 1.36790 -0.02787 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78976 0.00000 0.00000 -0.78976 0.00000 0.00000 0.00000 -0.78976 0.00000 0.00000 -0.78976 0.00000 0.00000 0.00000 1.57951 0.00000 0.00000 1.57951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.45234 *10**21 V / m**2 V20 TOT/SRF= 0.39174 -0.00557 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22617 0.00000 0.00000 -0.22617 0.00000 0.00000 0.00000 -0.22617 0.00000 0.00000 -0.22617 0.00000 0.00000 0.00000 0.45234 0.00000 0.00000 0.45234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28160E+00 :EFG003: EFG = -2.60250 *10**21 V / m**2 V20 TOT/SRF= -2.25383 -0.04044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30125 0.00000 0.00000 1.30125 0.00000 0.00000 0.00000 1.30125 0.00000 0.00000 1.30125 0.00000 0.00000 0.00000 -2.60250 0.00000 0.00000 -2.60250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 529.969 0.000 0.000 -529.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058033E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058033E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9462506E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9462506E-03 :DEN : DENSITY INTEGRALS = -8590.110203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37587 -0.37587 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01772 -1.01772 :VZERO:v0,v0c,v0x -1.07000 -0.37587 -0.69413 v5,v5c,v5x -1.07000 -0.37587 -0.69413 :VZERY:v0,v0c,v0x -1.78151 -1.01772 -0.76379 v5,v5c,v5x -1.78151 -1.01772 -0.76379 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4220792 -3.4220792 -3.4164892 -3.4164892 -3.4148322 :EIG00006: -3.4136161 -2.0531805 -2.0431704 -2.0431704 -2.0431081 :EIG00011: -2.0431081 -2.0427760 -2.0425764 -2.0423396 -2.0421503 :EIG00016: -2.0417458 -2.0417125 -0.7347335 -0.7283754 -0.7283754 :EIG00021: -0.3701519 -0.2424430 0.1315351 0.2482744 0.2652587 :EIG00026: 0.2652587 0.3099050 0.3421650 0.3421650 0.4167127 :EIG00031: 0.4204289 0.4621867 0.4826357 0.4826357 0.5075848 :EIG00036: 0.6204602 0.6822025 0.6822025 0.7244279 0.7257823 :EIG00041: 0.8567217 0.8824215 0.8835975 0.9369164 0.9505109 :EIG00046: 0.9505109 1.1345435 1.2024683 1.2024683 1.2272004 :EIG00051: 1.2621900 1.2621900 1.4220754 1.4220754 1.4360167 :EIG00056: 1.4367450 1.4528188 1.5244640 1.5657439 1.8142929 :EIG00061: 1.8925572 1.9168850 1.9564060 1.9564060 1.9974118 :EIG00066: 1.9974118 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261707 0.298103 2.00000000 :BAN00027: 27 0.275097 0.317991 2.00000000 :BAN00028: 28 0.299485 0.349448 2.00000000 :BAN00029: 29 0.324732 0.380352 2.00000000 :BAN00030: 30 0.359109 0.419181 2.00000000 :BAN00031: 31 0.365305 0.462276 2.00000000 :BAN00032: 32 0.393667 0.473509 2.00000000 :BAN00033: 33 0.409213 0.491813 1.95179786 :BAN00034: 34 0.427746 0.502747 1.81252209 :BAN00035: 35 0.444832 0.570433 0.17791678 :BAN00036: 36 0.444966 0.629795 0.05776327 :BAN00037: 37 0.531426 0.682342 0.00000000 :BAN00038: 38 0.532824 0.714522 0.00000000 :BAN00039: 39 0.672803 0.815634 0.00000000 :BAN00040: 40 0.725782 0.865141 0.00000000 :BAN00041: 41 0.808567 0.942523 0.00000000 Energy to separate low and high energystates: 0.08154 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97381 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56900 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.072127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3975 6.4495 6.1891 0.0286 2.1303 4.3192 0.0000 1.2644 1.2634 1.1986 2.4627 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3211 6.0659 -3.3772 0.0762 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3054 0.2331 0.3836 0.2693 6.1129 0.4009 0.0221 0.3159 :VZZ001: EFG INSIDE SPHERE 1 = 1.817436 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1845 1.598010.0212 0.0108 0.5283 1.0696 0.0000 2.0054 2.0055 2.0043 4.0059 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0997 -0.2784 0.0125 -0.4615 9.9590 -2.0426 0.0003 -2.0001 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0847 0.2820 1.5854 0.2700 0.0622 0.3842 0.0104 0.4013 :VZZ002: EFG INSIDE SPHERE 2 = 0.698185 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.850088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0021 5.6170 0.2206 0.0095 1.8742 3.7427 0.0000 0.0399 0.0494 0.0294 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0483 5.5080 -0.7321 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0475 0.2617 0.1090 0.2731 0.2146 0.3435 0.0089 0.3392 :VZZ003: EFG INSIDE SPHERE 3 = -2.306792 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.193705591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316574070 Ry :2S 001: 2S -59.242078205 Ry :2PP001: 2P* -50.944155221 Ry :2P 001: 2P -50.026744082 Ry :3S 001: 3S -5.911153274 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 404.706 0.000 0.000 404.706 :1S 002: 1S -860.146134859 Ry :2S 002: 2S -108.278890349 Ry :2PP002: 2P* -96.635388650 Ry :2P 002: 2P -93.948111916 Ry :3S 002: 3S -13.036540343 Ry :3PP002: 3P* -9.125527322 Ry :3P 002: 3P -8.756499406 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953766777 Ry :2S 003: 2S -157.562868914 Ry :2PP003: 2P* -143.301309418 Ry :2P 003: 2P -138.273266394 Ry :3S 003: 3S -23.561142861 Ry :3PP003: 3P* -18.382356424 Ry :3P 003: 3P -17.611570078 Ry :3DD003: 3D* -8.524619795 Ry :3D 003: 3D -8.390116334 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.965223 0.000000 14883.096804 14889.062026 :RTO002: 2 39.225353 0.000000 34991.541595 35030.766948 :RTO003: 3 135.919503 0.000000 59854.078235 59989.997738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3719692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0712370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8160097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8500340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3708148 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8144208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0076673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015654 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0024065 :DIS : CHARGE DISTANCE ( 0.0076673 for atom 1 spin 1) 0.0041744 :BIG check (qbig,qrms,qtot) 0.256D-02 0.358D-02 0.417D-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 13.06991 DISTAN 0.0010342 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0022087 :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7788 Expected 0.8569 Next 0.8599 All 0.7951 :INFO : Bounds 0.380D-01 0.200D+00 0.116D+00 0.380D-01 :DIRM : MEMORY 2/8 RESCALE 4.368 RED 0.779 PRED 0.857 NEXT 0.860 :INFO : DMIXM and Projections 0.380D-01 0.860D+00 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.871D-03 ANGLE= 2.3 DEGREES :DIRB : |BROYD|= 0.119D-01 |PRATT|= 0.393D-02 ANGLE= 4.8 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3711949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0761076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145700 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.909902 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 125.263 0.000 0.000 -125.263 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -125.263 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -125.263000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE005: 5. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46410E+00 :EFG001: EFG = 1.59847 *10**21 V / m**2 V20 TOT/SRF= 1.38431 -0.02843 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79923 0.00000 0.00000 -0.79923 0.00000 0.00000 0.00000 -0.79923 0.00000 0.00000 -0.79923 0.00000 0.00000 0.00000 1.59847 0.00000 0.00000 1.59847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.47914 *10**21 V / m**2 V20 TOT/SRF= 0.41495 -0.00556 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23957 0.00000 0.00000 -0.23957 0.00000 0.00000 0.00000 -0.23957 0.00000 0.00000 -0.23957 0.00000 0.00000 0.00000 0.47914 0.00000 0.00000 0.47914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28214E+00 :EFG003: EFG = -2.57311 *10**21 V / m**2 V20 TOT/SRF= -2.22838 -0.03969 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28656 0.00000 0.00000 1.28656 0.00000 0.00000 0.00000 1.28656 0.00000 0.00000 1.28656 0.00000 0.00000 0.00000 -2.57311 0.00000 0.00000 -2.57311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.368 0.000 0.000 -543.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056077E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056077E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9409707E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9409707E-03 :DEN : DENSITY INTEGRALS = -8590.120204 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37508 -0.37508 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.06935 -0.37508 -0.69426 v5,v5c,v5x -1.06935 -0.37508 -0.69426 :VZERY:v0,v0c,v0x -1.78154 -1.01775 -0.76379 v5,v5c,v5x -1.78154 -1.01775 -0.76379 :VZERX:v0,v0c,v0x -0.72938 0.00000 -0.72938 v5,v5c,v5x -0.72938 0.00000 -0.72938 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4223797 -3.4223797 -3.4167884 -3.4167884 -3.4152731 :EIG00006: -3.4140569 -2.0525779 -2.0432000 -2.0432000 -2.0431378 :EIG00011: -2.0431378 -2.0427983 -2.0425986 -2.0423708 -2.0421824 :EIG00016: -2.0417677 -2.0417345 -0.7342574 -0.7277439 -0.7277439 :EIG00021: -0.3703443 -0.2425792 0.1315028 0.2479725 0.2649287 :EIG00026: 0.2649287 0.3095104 0.3418802 0.3418802 0.4164785 :EIG00031: 0.4200455 0.4618327 0.4823103 0.4823103 0.5072672 :EIG00036: 0.6208840 0.6821639 0.6821639 0.7244024 0.7257350 :EIG00041: 0.8564869 0.8826933 0.8833440 0.9374875 0.9507110 :EIG00046: 0.9507110 1.1345279 1.2024315 1.2024315 1.2273487 :EIG00051: 1.2621893 1.2621893 1.4220750 1.4220750 1.4359804 :EIG00056: 1.4367612 1.4527031 1.5244846 1.5655517 1.8141718 :EIG00061: 1.8924251 1.9173302 1.9564424 1.9564424 1.9973319 :EIG00066: 1.9973319 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261381 0.297938 2.00000000 :BAN00027: 27 0.274821 0.317599 2.00000000 :BAN00028: 28 0.299222 0.349054 2.00000000 :BAN00029: 29 0.324400 0.379965 2.00000000 :BAN00030: 30 0.358777 0.418792 2.00000000 :BAN00031: 31 0.364918 0.461921 2.00000000 :BAN00032: 32 0.393376 0.473528 2.00000000 :BAN00033: 33 0.408846 0.491476 1.95229896 :BAN00034: 34 0.427449 0.502571 1.81263408 :BAN00035: 35 0.444452 0.570305 0.17761794 :BAN00036: 36 0.444783 0.630186 0.05744903 :BAN00037: 37 0.531107 0.682303 0.00000000 :BAN00038: 38 0.532508 0.714442 0.00000000 :BAN00039: 39 0.672653 0.815680 0.00000000 :BAN00040: 40 0.725735 0.865304 0.00000000 :BAN00041: 41 0.808615 0.942741 0.00000000 Energy to separate low and high energystates: 0.08150 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97355 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56872 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.075268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3977 6.4497 6.1918 0.0286 2.1303 4.3194 0.0000 1.2652 1.2638 1.1984 2.4643 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.3213 6.0660 -3.3775 0.0764 -0.3091 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3055 0.2329 0.3837 0.2690 6.1154 0.4005 0.0221 0.3156 :VZZ001: EFG INSIDE SPHERE 1 = 1.768537 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816169 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1845 1.597310.0212 0.0108 0.5281 1.0692 0.0000 2.0054 2.0055 2.0043 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0995 -0.2785 0.0126 -0.4604 9.9590 -2.0426 0.0003 -1.9992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0850 0.2816 1.5847 0.2698 0.0623 0.3837 0.0104 0.4010 :VZZ002: EFG INSIDE SPHERE 2 = 0.709897 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.848843 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0019 5.6167 0.2197 0.0095 1.8742 3.7426 0.0000 0.0397 0.0492 0.0292 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0477 5.5078 -0.7315 0.0059 -0.2797 0.0006 -0.2976 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0474 0.2614 0.1089 0.2728 0.2137 0.3431 0.0089 0.3389 :VZZ003: EFG INSIDE SPHERE 3 = -2.298799 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.201289705 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316495568 Ry :2S 001: 2S -59.242049119 Ry :2PP001: 2P* -50.944113547 Ry :2P 001: 2P -50.026703636 Ry :3S 001: 3S -5.911479822 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 412.178 0.000 0.000 412.178 :1S 002: 1S -860.146161681 Ry :2S 002: 2S -108.278923863 Ry :2PP002: 2P* -96.635421715 Ry :2P 002: 2P -93.948145046 Ry :3S 002: 3S -13.036565057 Ry :3PP002: 3P* -9.125552149 Ry :3P 002: 3P -8.756524105 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953107331 Ry :2S 003: 2S -157.562211400 Ry :2PP003: 2P* -143.300651498 Ry :2P 003: 2P -138.272608551 Ry :3S 003: 3S -23.560494929 Ry :3PP003: 3P* -18.381708524 Ry :3P 003: 3P -17.610922516 Ry :3DD003: 3D* -8.523972104 Ry :3D 003: 3D -8.389468769 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.968960 0.000000 14883.090400 14889.059360 :RTO002: 2 39.225333 0.000000 34991.541428 35030.766761 :RTO003: 3 135.908613 0.000000 59854.077245 59989.985857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3682335 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0743774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8487891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3711949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0761076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145700 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0012775 :DIS : CHARGE DISTANCE ( 0.0061792 for atom 1 spin 1) 0.0030744 :BIG check (qbig,qrms,qtot) 0.206D-02 0.282D-02 0.307D-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 13.06962 DISTAN 0.0008172 :CHARG: CLM CHARGE TOTAL 5.99870 DISTAN 0.0019398 :REDuction and DMIX in Broyd: 1.0939 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8354 Expected 0.8599 Next 0.4209 All 0.8740 :INFO : Bounds 0.435D-01 0.200D+00 0.238D+00 0.435D-01 :DIRM : MEMORY 3/8 RESCALE 4.427 RED 0.835 PRED 0.860 NEXT 0.421 :INFO : DMIXM and Projections 0.435D-01 0.421D+00 :DIRP : |BROYD|= 0.103D-01 |PRATT|= 0.798D-03 ANGLE= 2.5 DEGREES :DIRB : |BROYD|= 0.509D-01 |PRATT|= 0.393D-02 ANGLE= 3.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3713965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752277 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8149380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8482721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910668 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 131.190 0.000 0.000 -131.190 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -131.190 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -131.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE006: 6. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46218E+00 :EFG001: EFG = 1.66518 *10**21 V / m**2 V20 TOT/SRF= 1.44209 -0.03005 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.83259 0.00000 0.00000 -0.83259 0.00000 0.00000 0.00000 -0.83259 0.00000 0.00000 -0.83259 0.00000 0.00000 0.00000 1.66518 0.00000 0.00000 1.66518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25391E+00 :EFG002: EFG = 0.59775 *10**21 V / m**2 V20 TOT/SRF= 0.51766 -0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29887 0.00000 0.00000 -0.29887 0.00000 0.00000 0.00000 -0.29887 0.00000 0.00000 -0.29887 0.00000 0.00000 0.00000 0.59775 0.00000 0.00000 0.59775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28368E+00 :EFG003: EFG = -2.44659 *10**21 V / m**2 V20 TOT/SRF= -2.11881 -0.03715 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.22330 0.00000 0.00000 1.22330 0.00000 0.00000 0.00000 1.22330 0.00000 0.00000 1.22330 0.00000 0.00000 0.00000 -2.44659 0.00000 0.00000 -2.44659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 579.550 0.000 0.000 -579.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048438E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9216623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9216623E-03 :DEN : DENSITY INTEGRALS = -8590.218202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37273 -0.37273 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01780 -1.01780 :VZERO:v0,v0c,v0x -1.06748 -0.37273 -0.69475 v5,v5c,v5x -1.06748 -0.37273 -0.69475 :VZERY:v0,v0c,v0x -1.78157 -1.01780 -0.76377 v5,v5c,v5x -1.78157 -1.01780 -0.76377 :VZERX:v0,v0c,v0x -0.72940 0.00000 -0.72940 v5,v5c,v5x -0.72940 0.00000 -0.72940 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0925 E(BOTTOM)= -2.355 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4218553 -3.4218553 -3.4162529 -3.4162529 -3.4153443 :EIG00006: -3.4141264 -2.0508783 -2.0434266 -2.0434266 -2.0433644 :EIG00011: -2.0433644 -2.0429885 -2.0427886 -2.0426071 -2.0424219 :EIG00016: -2.0419576 -2.0419246 -0.7329583 -0.7259328 -0.7259328 :EIG00021: -0.3709223 -0.2429929 0.1315195 0.2476186 0.2645227 :EIG00026: 0.2645227 0.3093478 0.3413974 0.3413974 0.4165387 :EIG00031: 0.4198276 0.4619973 0.4820611 0.4820611 0.5076307 :EIG00036: 0.6221048 0.6824659 0.6824659 0.7242944 0.7257953 :EIG00041: 0.8561775 0.8829029 0.8835116 0.9391410 0.9513097 :EIG00046: 0.9513097 1.1345550 1.2023921 1.2023921 1.2278451 :EIG00051: 1.2622277 1.2622277 1.4221833 1.4221833 1.4358296 :EIG00056: 1.4368410 1.4524030 1.5246711 1.5652959 1.8138117 :EIG00061: 1.8920502 1.9186359 1.9565815 1.9565815 1.9971702 :EIG00066: 1.9971702 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.260973 0.297756 2.00000000 :BAN00027: 27 0.274481 0.317431 2.00000000 :BAN00028: 28 0.298955 0.348639 2.00000000 :BAN00029: 29 0.324168 0.379832 2.00000000 :BAN00030: 30 0.358535 0.418793 2.00000000 :BAN00031: 31 0.364583 0.462085 2.00000000 :BAN00032: 32 0.393321 0.473837 1.99999646 :BAN00033: 33 0.408712 0.491187 1.95302283 :BAN00034: 34 0.427384 0.502647 1.81305384 :BAN00035: 35 0.444348 0.570492 0.17664130 :BAN00036: 36 0.444831 0.631371 0.05728556 :BAN00037: 37 0.531249 0.682605 0.00000000 :BAN00038: 38 0.532638 0.714494 0.00000000 :BAN00039: 39 0.672697 0.815960 0.00000000 :BAN00040: 40 0.725795 0.865937 0.00000000 :BAN00041: 41 0.808885 0.943429 0.00000000 Energy to separate low and high energystates: 0.08152 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97353 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56876 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3983 6.4508 6.1917 0.0286 2.1306 4.3202 0.0000 1.2666 1.2628 1.1963 2.4660 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0925 -0.3218 6.0663 -3.3770 0.0766 -0.3094 0.0065 -0.5429 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2326 0.3845 0.2687 6.1151 0.4004 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.584337 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1846 1.597310.0214 0.0108 0.5281 1.0693 0.0000 2.0055 2.0056 2.0043 4.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0989 -0.2790 0.0129 -0.4574 9.9590 -2.0428 0.0004 -1.9973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0857 0.2808 1.5844 0.2695 0.0624 0.3832 0.0105 0.4008 :VZZ002: EFG INSIDE SPHERE 2 = 0.708004 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846428 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0017 5.6163 0.2180 0.0095 1.8740 3.7422 0.0000 0.0395 0.0488 0.0287 0.1010 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9544 -2.0460 5.5074 -0.7299 0.0059 -0.2801 0.0006 -0.2974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0473 0.2612 0.1089 0.2724 0.2121 0.3429 0.0088 0.3389 :VZZ003: EFG INSIDE SPHERE 3 = -2.268945 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.195731748 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.313868464 Ry :2S 001: 2S -59.239655812 Ry :2PP001: 2P* -50.941657341 Ry :2P 001: 2P -50.024253608 Ry :3S 001: 3S -5.911022888 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 432.385 0.000 0.000 432.385 :1S 002: 1S -860.146435535 Ry :2S 002: 2S -108.279206864 Ry :2PP002: 2P* -96.635705851 Ry :2P 002: 2P -93.948429054 Ry :3S 002: 3S -13.036776723 Ry :3PP002: 3P* -9.125763498 Ry :3P 002: 3P -8.756734092 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.951353362 Ry :2S 003: 2S -157.560443984 Ry :2PP003: 2P* -143.298886372 Ry :2P 003: 2P -138.270843064 Ry :3S 003: 3S -23.558718376 Ry :3PP003: 3P* -18.379932387 Ry :3P 003: 3P -17.609146412 Ry :3DD003: 3D* -8.522196744 Ry :3D 003: 3D -8.387693435 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979906 0.000000 14883.053354 14889.033260 :RTO002: 2 39.230923 0.000000 34991.542007 35030.772930 :RTO003: 3 135.891461 0.000000 59854.075255 59989.966716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3665125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0760406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8157632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3713965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752277 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8149380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8482721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007707 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013888 :DIS : CHARGE DISTANCE ( 0.0027008 for atom 1 spin 1) 0.0016664 :BIG check (qbig,qrms,qtot) 0.900D-03 0.133D-02 0.167D-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 13.06868 DISTAN 0.0004732 :CHARG: CLM CHARGE TOTAL 5.99865 DISTAN 0.0008721 :REDuction and DMIX in Broyd: 1.0967 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5183 Expected 0.4209 Next 0.8619 All 0.4554 :INFO : Bounds 0.870D-01 0.200D+00 0.116D+00 0.870D-01 :DIRM : MEMORY 4/8 RESCALE 4.349 RED 0.518 PRED 0.421 NEXT 0.862 :INFO : DMIXM and Projections 0.870D-01 0.862D+00 :DIRP : |BROYD|= 0.945D-03 |PRATT|= 0.908D-03 ANGLE= 2.0 DEGREES :DIRB : |BROYD|= 0.350D-02 |PRATT|= 0.358D-02 ANGLE= 9.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3712735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752981 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8150137 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8481028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 147.165 0.000 0.000 -147.165 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -147.165 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -147.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE007: 7. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46242E+00 :EFG001: EFG = 1.65259 *10**21 V / m**2 V20 TOT/SRF= 1.43118 -0.02981 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.82629 0.00000 0.00000 -0.82629 0.00000 0.00000 0.00000 -0.82629 0.00000 0.00000 -0.82629 0.00000 0.00000 0.00000 1.65259 0.00000 0.00000 1.65259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25397E+00 :EFG002: EFG = 0.60646 *10**21 V / m**2 V20 TOT/SRF= 0.52521 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30323 0.00000 0.00000 -0.30323 0.00000 0.00000 0.00000 -0.30323 0.00000 0.00000 -0.30323 0.00000 0.00000 0.00000 0.60646 0.00000 0.00000 0.60646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28348E+00 :EFG003: EFG = -2.43453 *10**21 V / m**2 V20 TOT/SRF= -2.10836 -0.03733 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.21726 0.00000 0.00000 1.21726 0.00000 0.00000 0.00000 1.21726 0.00000 0.00000 1.21726 0.00000 0.00000 0.00000 -2.43453 0.00000 0.00000 -2.43453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 570.870 0.000 0.000 -570.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9217400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9217400E-03 :DEN : DENSITY INTEGRALS = -8590.215915 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37302 -0.37302 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01782 -1.01782 :VZERO:v0,v0c,v0x -1.06776 -0.37302 -0.69473 v5,v5c,v5x -1.06776 -0.37302 -0.69473 :VZERY:v0,v0c,v0x -1.78159 -1.01782 -0.76377 v5,v5c,v5x -1.78159 -1.01782 -0.76377 :VZERX:v0,v0c,v0x -0.72940 0.00000 -0.72940 v5,v5c,v5x -0.72940 0.00000 -0.72940 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0925 E(BOTTOM)= -2.355 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4217329 -3.4217329 -3.4161310 -3.4161310 -3.4152320 :EIG00006: -3.4140142 -2.0511461 -2.0433394 -2.0433394 -2.0432771 :EIG00011: -2.0432771 -2.0428964 -2.0426965 -2.0425221 -2.0423362 :EIG00016: -2.0418654 -2.0418323 -0.7331802 -0.7262000 -0.7262000 :EIG00021: -0.3708203 -0.2429062 0.1315289 0.2477398 0.2646450 :EIG00026: 0.2646450 0.3095173 0.3415173 0.3415173 0.4165974 :EIG00031: 0.4199419 0.4621397 0.4821717 0.4821717 0.5077742 :EIG00036: 0.6219364 0.6824847 0.6824847 0.7243123 0.7258247 :EIG00041: 0.8562696 0.8829941 0.8833907 0.9389137 0.9512266 :EIG00046: 0.9512266 1.1345546 1.2024154 1.2024154 1.2277806 :EIG00051: 1.2622363 1.2622363 1.4221746 1.4221746 1.4358581 :EIG00056: 1.4368334 1.4524506 1.5246649 1.5653883 1.8138534 :EIG00061: 1.8920847 1.9184488 1.9565702 1.9565702 1.9971973 :EIG00066: 1.9971973 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261095 0.297832 2.00000000 :BAN00027: 27 0.274588 0.317596 2.00000000 :BAN00028: 28 0.299053 0.348785 2.00000000 :BAN00029: 29 0.324329 0.379984 2.00000000 :BAN00030: 30 0.358644 0.418850 2.00000000 :BAN00031: 31 0.364707 0.462228 2.00000000 :BAN00032: 32 0.393419 0.473823 1.99999839 :BAN00033: 33 0.408830 0.491303 1.95282464 :BAN00034: 34 0.427499 0.502694 1.81309339 :BAN00035: 35 0.444472 0.570537 0.17672465 :BAN00036: 36 0.444908 0.631213 0.05735892 :BAN00037: 37 0.531370 0.682624 0.00000000 :BAN00038: 38 0.532759 0.714537 0.00000000 :BAN00039: 39 0.672764 0.815936 0.00000000 :BAN00040: 40 0.725825 0.865870 0.00000000 :BAN00041: 41 0.808868 0.943342 0.00000000 Energy to separate low and high energystates: 0.08153 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97362 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56885 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.075911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3983 6.4507 6.1909 0.0286 2.1306 4.3201 0.0000 1.2664 1.2626 1.1962 2.4657 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0925 -0.3217 6.0662 -3.3769 0.0765 -0.3094 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3058 0.2327 0.3844 0.2688 6.1143 0.4005 0.0221 0.3156 :VZZ001: EFG INSIDE SPHERE 1 = 1.585270 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816669 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1846 1.597510.0214 0.0108 0.5282 1.0693 0.0000 2.0055 2.0056 2.0043 4.0061 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0989 -0.2789 0.0129 -0.4579 9.9590 -2.0427 0.0003 -1.9976 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0856 0.2810 1.5846 0.2696 0.0624 0.3833 0.0105 0.4009 :VZZ002: EFG INSIDE SPHERE 2 = 0.701549 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0017 5.6164 0.2183 0.0095 1.8740 3.7423 0.0000 0.0396 0.0489 0.0288 0.1011 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0463 5.5075 -0.7301 0.0059 -0.2800 0.0006 -0.2974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0473 0.2613 0.1089 0.2725 0.2125 0.3430 0.0088 0.3389 :VZZ003: EFG INSIDE SPHERE 3 = -2.271039 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191601935 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.313926230 Ry :2S 001: 2S -59.239675888 Ry :2PP001: 2P* -50.941684482 Ry :2P 001: 2P -50.024280091 Ry :3S 001: 3S -5.910911208 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 427.520 0.000 0.000 427.520 :1S 002: 1S -860.146330054 Ry :2S 002: 2S -108.279107069 Ry :2PP002: 2P* -96.635605171 Ry :2P 002: 2P -93.948328494 Ry :3S 002: 3S -13.036686217 Ry :3PP002: 3P* -9.125673184 Ry :3P 002: 3P -8.756643981 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.951718976 Ry :2S 003: 2S -157.560797125 Ry :2PP003: 2P* -143.299241780 Ry :2P 003: 2P -138.271198088 Ry :3S 003: 3S -23.559045252 Ry :3PP003: 3P* -18.380259418 Ry :3P 003: 3P -17.609472709 Ry :3DD003: 3D* -8.522523670 Ry :3D 003: 3D -8.388020096 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978681 0.000000 14883.056313 14889.034994 :RTO002: 2 39.229671 0.000000 34991.541582 35030.771253 :RTO003: 3 135.896814 0.000000 59854.076262 59989.973077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3678690 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750194 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8158599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3712735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752981 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8150137 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8481028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009136 :DIS : CHARGE DISTANCE ( 0.0024276 for atom 1 spin 1) 0.0014748 :BIG check (qbig,qrms,qtot) 0.809D-03 0.118D-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 13.06888 DISTAN 0.0003863 :CHARG: CLM CHARGE TOTAL 5.99864 DISTAN 0.0008208 :REDuction and DMIX in Broyd: 1.0971 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.8809 Expected 0.8619 Next 0.2374 All 0.9336 :INFO : Bounds 0.932D-01 0.200D+00 0.421D+00 0.932D-01 :DIRM : MEMORY 5/8 RESCALE 4.353 RED 0.881 PRED 0.862 NEXT 0.237 :INFO : DMIXM and Projections 0.932D-01 0.237D+00 :DIRP : |BROYD|= 0.614D-02 |PRATT|= 0.794D-03 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.250D-01 |PRATT|= 0.358D-02 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3713513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0749790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8155781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475345 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 143.350 0.000 0.000 -143.350 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -143.350 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -143.350000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE008: 8. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46299E+00 :EFG001: EFG = 1.58982 *10**21 V / m**2 V20 TOT/SRF= 1.37682 -0.02919 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.79491 0.00000 0.00000 -0.79491 0.00000 0.00000 0.00000 -0.79491 0.00000 0.00000 -0.79491 0.00000 0.00000 0.00000 1.58982 0.00000 0.00000 1.58982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.67601 *10**21 V / m**2 V20 TOT/SRF= 0.58544 -0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33801 0.00000 0.00000 -0.33801 0.00000 0.00000 0.00000 -0.33801 0.00000 0.00000 -0.33801 0.00000 0.00000 0.00000 0.67601 0.00000 0.00000 0.67601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28300E+00 :EFG003: EFG = -2.34059 *10**21 V / m**2 V20 TOT/SRF= -2.02701 -0.03752 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.17030 0.00000 0.00000 1.17030 0.00000 0.00000 0.00000 1.17030 0.00000 0.00000 1.17030 0.00000 0.00000 0.00000 -2.34059 0.00000 0.00000 -2.34059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 539.952 0.000 0.000 -539.952 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4090893E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4090893E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4032239E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4032239E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9168608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9168608E-03 :DEN : DENSITY INTEGRALS = -8590.192221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37373 -0.37373 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01798 -1.01798 :VZERO:v0,v0c,v0x -1.06850 -0.37373 -0.69477 v5,v5c,v5x -1.06850 -0.37373 -0.69477 :VZERY:v0,v0c,v0x -1.78173 -1.01798 -0.76375 v5,v5c,v5x -1.78173 -1.01798 -0.76375 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4218286 -3.4218286 -3.4162302 -3.4162302 -3.4154663 :EIG00006: -3.4142493 -2.0518761 -2.0429082 -2.0429082 -2.0428461 :EIG00011: -2.0428461 -2.0424334 -2.0422336 -2.0421029 -2.0419151 :EIG00016: -2.0414014 -2.0413681 -0.7337992 -0.7269023 -0.7269023 :EIG00021: -0.3704985 -0.2426043 0.1315040 0.2478890 0.2647671 :EIG00026: 0.2647671 0.3096906 0.3417338 0.3417338 0.4164399 :EIG00031: 0.4198704 0.4621465 0.4821954 0.4821954 0.5078056 :EIG00036: 0.6215158 0.6824154 0.6824154 0.7243842 0.7258598 :EIG00041: 0.8563844 0.8830429 0.8831120 0.9383461 0.9510046 :EIG00046: 0.9510046 1.1345185 1.2024764 1.2024764 1.2275771 :EIG00051: 1.2622601 1.2622601 1.4221005 1.4221005 1.4359782 :EIG00056: 1.4367977 1.4525599 1.5246209 1.5655746 1.8139472 :EIG00061: 1.8921184 1.9179489 1.9565389 1.9565389 1.9972336 :EIG00066: 1.9972336 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261218 0.297962 2.00000000 :BAN00027: 27 0.274710 0.317754 2.00000000 :BAN00028: 28 0.299130 0.348914 2.00000000 :BAN00029: 29 0.324481 0.380071 2.00000000 :BAN00030: 30 0.358651 0.418695 2.00000000 :BAN00031: 31 0.364728 0.462235 2.00000000 :BAN00032: 32 0.393386 0.473694 1.99999951 :BAN00033: 33 0.408784 0.491348 1.95252858 :BAN00034: 34 0.427436 0.502576 1.81338444 :BAN00035: 35 0.444419 0.570462 0.17688441 :BAN00036: 36 0.444928 0.630795 0.05720306 :BAN00037: 37 0.531354 0.682554 0.00000000 :BAN00038: 38 0.532744 0.714586 0.00000000 :BAN00039: 39 0.672809 0.815808 0.00000000 :BAN00040: 40 0.725860 0.865646 0.00000000 :BAN00041: 41 0.808782 0.943098 0.00000000 Energy to separate low and high energystates: 0.08150 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97358 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56882 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3981 6.4504 6.1915 0.0286 2.1305 4.3199 0.0000 1.2667 1.2623 1.1961 2.4663 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3214 6.0661 -3.3771 0.0765 -0.3091 0.0065 -0.5427 Q-s-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 0.2328 0.3842 0.2689 6.1150 0.4005 0.0221 0.3156 :VZZ001: EFG INSIDE SPHERE 1 = 1.553530 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815836 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1844 1.596910.0213 0.0108 0.5280 1.0689 0.0000 2.0054 2.0056 2.0043 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0990 -0.2786 0.0128 -0.4590 9.9590 -2.0423 0.0003 -1.9975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0854 0.2812 1.5841 0.2697 0.0624 0.3835 0.0104 0.4009 :VZZ002: EFG INSIDE SPHERE 2 = 0.689673 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0018 5.6166 0.2189 0.0095 1.8741 3.7425 0.0000 0.0397 0.0490 0.0289 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0470 5.5077 -0.7308 0.0059 -0.2797 0.0006 -0.2971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0474 0.2614 0.1089 0.2727 0.2130 0.3431 0.0089 0.3390 :VZZ003: EFG INSIDE SPHERE 3 = -2.274293 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186946905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314889473 Ry :2S 001: 2S -59.240446313 Ry :2PP001: 2P* -50.942489123 Ry :2P 001: 2P -50.025081569 Ry :3S 001: 3S -5.911089809 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 410.179 0.000 0.000 410.179 :1S 002: 1S -860.145809283 Ry :2S 002: 2S -108.278621119 Ry :2PP002: 2P* -96.635114460 Ry :2P 002: 2P -93.947838433 Ry :3S 002: 3S -13.036234112 Ry :3PP002: 3P* -9.125222067 Ry :3P 002: 3P -8.756193658 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952841877 Ry :2S 003: 2S -157.561867419 Ry :2PP003: 2P* -143.300321533 Ry :2P 003: 2P -138.272276244 Ry :3S 003: 3S -23.560010669 Ry :3PP003: 3P* -18.381225457 Ry :3P 003: 3P -17.610435819 Ry :3DD003: 3D* -8.523489070 Ry :3D 003: 3D -8.388984434 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976252 0.000000 14883.070984 14889.047237 :RTO002: 2 39.221871 0.000000 34991.539396 35030.761267 :RTO003: 3 135.903429 0.000000 59854.079554 59989.982983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3683170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0751779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8150265 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8477687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3713513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0749790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8155781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475345 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002254 :DIS : CHARGE DISTANCE ( 0.0004502 for atom 2 spin 1) 0.0003865 :BIG check (qbig,qrms,qtot) 0.150D-03 0.280D-03 0.386D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06969 DISTAN 0.0001200 :CHARG: CLM CHARGE TOTAL 5.99858 DISTAN 0.0001650 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.2617 Expected 0.2374 Next 0.8123 All 0.2074 :INFO : Bounds 0.186D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 6/8 RESCALE 4.197 RED 0.262 PRED 0.237 NEXT 0.812 :INFO : DMIXM and Projections 0.123D+00 0.812D+00 :DIRP : |BROYD|= 0.389D-03 |PRATT|= 0.314D-03 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.979D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3714266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0749931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8155112 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 129.773 0.000 0.000 -129.773 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -129.773 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -129.773000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE009: 9. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46296E+00 :EFG001: EFG = 1.57431 *10**21 V / m**2 V20 TOT/SRF= 1.36340 -0.02925 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78716 0.00000 0.00000 -0.78716 0.00000 0.00000 0.00000 -0.78716 0.00000 0.00000 -0.78716 0.00000 0.00000 0.00000 1.57431 0.00000 0.00000 1.57431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25418E+00 :EFG002: EFG = 0.67805 *10**21 V / m**2 V20 TOT/SRF= 0.58721 -0.00479 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33902 0.00000 0.00000 -0.33902 0.00000 0.00000 0.00000 -0.33902 0.00000 0.00000 -0.33902 0.00000 0.00000 0.00000 0.67805 0.00000 0.00000 0.67805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28304E+00 :EFG003: EFG = -2.33427 *10**21 V / m**2 V20 TOT/SRF= -2.02154 -0.03749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.16713 0.00000 0.00000 1.16713 0.00000 0.00000 0.00000 1.16713 0.00000 0.00000 1.16713 0.00000 0.00000 0.00000 -2.33427 0.00000 0.00000 -2.33427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.246 0.000 0.000 -541.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031645E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4031645E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9159716E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9159716E-03 :DEN : DENSITY INTEGRALS = -8590.189390 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37368 -0.37368 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01797 -1.01797 :VZERO:v0,v0c,v0x -1.06847 -0.37368 -0.69479 v5,v5c,v5x -1.06847 -0.37368 -0.69479 :VZERY:v0,v0c,v0x -1.78173 -1.01797 -0.76375 v5,v5c,v5x -1.78173 -1.01797 -0.76375 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4218504 -3.4218504 -3.4162519 -3.4162519 -3.4154514 :EIG00006: -3.4142343 -2.0518200 -2.0429862 -2.0429862 -2.0429241 :EIG00011: -2.0429241 -2.0425108 -2.0423110 -2.0421808 -2.0419932 :EIG00016: -2.0414789 -2.0414456 -0.7337513 -0.7268484 -0.7268484 :EIG00021: -0.3705293 -0.2426369 0.1314949 0.2478621 0.2647525 :EIG00026: 0.2647525 0.3096620 0.3417127 0.3417127 0.4164459 :EIG00031: 0.4198740 0.4621161 0.4821870 0.4821870 0.5077797 :EIG00036: 0.6215428 0.6824080 0.6824080 0.7243769 0.7258389 :EIG00041: 0.8563665 0.8830633 0.8831049 0.9383860 0.9510228 :EIG00046: 0.9510228 1.1345242 1.2024664 1.2024664 1.2275778 :EIG00051: 1.2622518 1.2622518 1.4221033 1.4221033 1.4359682 :EIG00056: 1.4367949 1.4525481 1.5246238 1.5655563 1.8139484 :EIG00061: 1.8921155 1.9179813 1.9565390 1.9565390 1.9972333 :EIG00066: 1.9972333 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261204 0.297945 2.00000000 :BAN00027: 27 0.274695 0.317728 2.00000000 :BAN00028: 28 0.299114 0.348897 2.00000000 :BAN00029: 29 0.324455 0.380051 2.00000000 :BAN00030: 30 0.358643 0.418700 2.00000000 :BAN00031: 31 0.364722 0.462204 2.00000000 :BAN00032: 32 0.393375 0.473691 1.99999945 :BAN00033: 33 0.408778 0.491337 1.95254341 :BAN00034: 34 0.427431 0.502574 1.81333788 :BAN00035: 35 0.444412 0.570453 0.17688927 :BAN00036: 36 0.444907 0.630821 0.05722999 :BAN00037: 37 0.531340 0.682547 0.00000000 :BAN00038: 38 0.532730 0.714564 0.00000000 :BAN00039: 39 0.672794 0.815818 0.00000000 :BAN00040: 40 0.725839 0.865654 0.00000000 :BAN00041: 41 0.808783 0.943113 0.00000000 Energy to separate low and high energystates: 0.08149 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97357 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56881 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3981 6.4504 6.1915 0.0286 2.1305 4.3199 0.0000 1.2667 1.2624 1.1962 2.4662 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3214 6.0662 -3.3771 0.0765 -0.3091 0.0065 -0.5428 Q-s-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 0.2328 0.3842 0.2689 6.1151 0.4005 0.0221 0.3156 :VZZ001: EFG INSIDE SPHERE 1 = 1.563377 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1844 1.597010.0213 0.0108 0.5280 1.0689 0.0000 2.0055 2.0056 2.0043 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0990 -0.2786 0.0128 -0.4589 9.9590 -2.0424 0.0003 -1.9974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0854 0.2812 1.5842 0.2697 0.0624 0.3835 0.0104 0.4009 :VZZ002: EFG INSIDE SPHERE 2 = 0.689829 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847738 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0018 5.6166 0.2189 0.0095 1.8741 3.7424 0.0000 0.0396 0.0490 0.0289 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0469 5.5077 -0.7307 0.0059 -0.2797 0.0006 -0.2972 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0473 0.2614 0.1089 0.2727 0.2130 0.3431 0.0089 0.3390 :VZZ003: EFG INSIDE SPHERE 3 = -2.273489 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.188690196 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314909053 Ry :2S 001: 2S -59.240456508 Ry :2PP001: 2P* -50.942500532 Ry :2P 001: 2P -50.025092873 Ry :3S 001: 3S -5.911098414 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 410.967 0.000 0.000 410.967 :1S 002: 1S -860.145922989 Ry :2S 002: 2S -108.278725980 Ry :2PP002: 2P* -96.635220905 Ry :2P 002: 2P -93.947944666 Ry :3S 002: 3S -13.036315270 Ry :3PP002: 3P* -9.125302740 Ry :3P 002: 3P -8.756273773 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952723885 Ry :2S 003: 2S -157.561759782 Ry :2PP003: 2P* -143.300211928 Ry :2P 003: 2P -138.272166973 Ry :3S 003: 3S -23.559926117 Ry :3PP003: 3P* -18.381140672 Ry :3P 003: 3P -17.610351606 Ry :3DD003: 3D* -8.523403944 Ry :3D 003: 3D -8.388899512 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976319 0.000000 14883.071099 14889.047419 :RTO002: 2 39.222921 0.000000 34991.540183 35030.763104 :RTO003: 3 135.902257 0.000000 59854.078491 59989.980749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3681616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752110 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8151136 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8476836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3714266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0749931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8155112 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001551 :DIS : CHARGE DISTANCE ( 0.0003856 for atom 1 spin 1) 0.0003172 :BIG check (qbig,qrms,qtot) 0.129D-03 0.232D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06974 DISTAN 0.0000914 :CHARG: CLM CHARGE TOTAL 5.99858 DISTAN 0.0001253 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.7603 Expected 0.8123 Next 0.2747 All 0.7593 :INFO : Bounds 0.162D+00 0.200D+00 0.364D+00 0.162D+00 :DIRM : MEMORY 7/8 RESCALE 4.089 RED 0.760 PRED 0.812 NEXT 0.275 :INFO : DMIXM and Projections 0.162D+00 0.275D+00 :DIRP : |BROYD|= 0.897D-03 |PRATT|= 0.307D-03 ANGLE= 12.2 DEGREES :DIRB : |BROYD|= 0.293D-02 |PRATT|= 0.976D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.162 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153394 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8476034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 130.279 0.000 0.000 -130.279 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -130.279 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -130.279000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE010: 10. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46295E+00 :EFG001: EFG = 1.53530 *10**21 V / m**2 V20 TOT/SRF= 1.32961 -0.02935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76765 0.00000 0.00000 -0.76765 0.00000 0.00000 0.00000 -0.76765 0.00000 0.00000 -0.76765 0.00000 0.00000 0.00000 1.53530 0.00000 0.00000 1.53530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25413E+00 :EFG002: EFG = 0.67767 *10**21 V / m**2 V20 TOT/SRF= 0.58688 -0.00480 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33884 0.00000 0.00000 -0.33884 0.00000 0.00000 0.00000 -0.33884 0.00000 0.00000 -0.33884 0.00000 0.00000 0.00000 0.67767 0.00000 0.00000 0.67767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28307E+00 :EFG003: EFG = -2.32311 *10**21 V / m**2 V20 TOT/SRF= -2.01188 -0.03749 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.16156 0.00000 0.00000 1.16156 0.00000 0.00000 0.00000 1.16156 0.00000 0.00000 1.16156 0.00000 0.00000 0.00000 -2.32311 0.00000 0.00000 -2.32311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.608 0.000 0.000 -543.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087881E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087881E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9144171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9144171E-03 :DEN : DENSITY INTEGRALS = -8590.181176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37363 -0.37363 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01796 -1.01796 :VZERO:v0,v0c,v0x -1.06844 -0.37363 -0.69481 v5,v5c,v5x -1.06844 -0.37363 -0.69481 :VZERY:v0,v0c,v0x -1.78172 -1.01796 -0.76376 v5,v5c,v5x -1.78172 -1.01796 -0.76376 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219036 -3.4219036 -3.4163053 -3.4163053 -3.4153973 :EIG00006: -3.4141802 -2.0517500 -2.0431483 -2.0431483 -2.0430862 :EIG00011: -2.0430862 -2.0426739 -2.0424741 -2.0423419 -2.0421546 :EIG00016: -2.0416420 -2.0416088 -0.7336863 -0.7267875 -0.7267875 :EIG00021: -0.3705813 -0.2426987 0.1314774 0.2478185 0.2647393 :EIG00026: 0.2647393 0.3096119 0.3416842 0.3416842 0.4164689 :EIG00031: 0.4199020 0.4620533 0.4821851 0.4821851 0.5077207 :EIG00036: 0.6215623 0.6823867 0.6823867 0.7243633 0.7257931 :EIG00041: 0.8563400 0.8830829 0.8831073 0.9384210 0.9510440 :EIG00046: 0.9510440 1.1345368 1.2024464 1.2024464 1.2275669 :EIG00051: 1.2622324 1.2622324 1.4221080 1.4221080 1.4359491 :EIG00056: 1.4367865 1.4525307 1.5246256 1.5655247 1.8139636 :EIG00061: 1.8921229 1.9180112 1.9565347 1.9565347 1.9972381 :EIG00066: 1.9972381 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261191 0.297913 2.00000000 :BAN00027: 27 0.274678 0.317682 2.00000000 :BAN00028: 28 0.299093 0.348881 2.00000000 :BAN00029: 29 0.324412 0.380020 2.00000000 :BAN00030: 30 0.358641 0.418722 2.00000000 :BAN00031: 31 0.364728 0.462141 2.00000000 :BAN00032: 32 0.393361 0.473679 1.99999947 :BAN00033: 33 0.408780 0.491332 1.95254757 :BAN00034: 34 0.427437 0.502577 1.81320803 :BAN00035: 35 0.444412 0.570435 0.17693835 :BAN00036: 36 0.444865 0.630842 0.05730658 :BAN00037: 37 0.531317 0.682526 0.00000000 :BAN00038: 38 0.532708 0.714516 0.00000000 :BAN00039: 39 0.672765 0.815831 0.00000000 :BAN00040: 40 0.725793 0.865653 0.00000000 :BAN00041: 41 0.808778 0.943126 0.00000000 Energy to separate low and high energystates: 0.08148 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97356 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56879 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3981 6.4504 6.1915 0.0286 2.1305 4.3199 0.0000 1.2664 1.2627 1.1964 2.4659 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3215 6.0662 -3.3772 0.0765 -0.3092 0.0065 -0.5428 Q-s-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 0.2328 0.3842 0.2689 6.1150 0.4005 0.0221 0.3156 :VZZ001: EFG INSIDE SPHERE 1 = 1.593074 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1845 1.597110.0213 0.0108 0.5281 1.0691 0.0000 2.0055 2.0056 2.0043 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0991 -0.2787 0.0128 -0.4589 9.9590 -2.0425 0.0003 -1.9975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0854 0.2812 1.5844 0.2697 0.0624 0.3835 0.0104 0.4009 :VZZ002: EFG INSIDE SPHERE 2 = 0.690436 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847641 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0018 5.6165 0.2188 0.0095 1.8741 3.7424 0.0000 0.0396 0.0490 0.0289 0.1012 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0469 5.5077 -0.7307 0.0059 -0.2798 0.0006 -0.2972 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0473 0.2613 0.1089 0.2726 0.2129 0.3430 0.0088 0.3389 :VZZ003: EFG INSIDE SPHERE 3 = -2.272342 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.192343855 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315028800 Ry :2S 001: 2S -59.240543296 Ry :2PP001: 2P* -50.942592617 Ry :2P 001: 2P -50.025184476 Ry :3S 001: 3S -5.911117392 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 412.476 0.000 0.000 412.476 :1S 002: 1S -860.146144503 Ry :2S 002: 2S -108.278931746 Ry :2PP002: 2P* -96.635429263 Ry :2P 002: 2P -93.948152673 Ry :3S 002: 3S -13.036484559 Ry :3PP002: 3P* -9.125471060 Ry :3P 002: 3P -8.756441149 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952512921 Ry :2S 003: 2S -157.561572955 Ry :2PP003: 2P* -143.300020543 Ry :2P 003: 2P -138.271976360 Ry :3S 003: 3S -23.559791964 Ry :3PP003: 3P* -18.381005986 Ry :3P 003: 3P -17.610218231 Ry :3DD003: 3D* -8.523268521 Ry :3D 003: 3D -8.388764553 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976085 0.000000 14883.072572 14889.048657 :RTO002: 2 39.225185 0.000000 34991.541504 35030.766689 :RTO003: 3 135.900452 0.000000 59854.076133 59989.976585 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3679711 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0751428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475863 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153394 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8476034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000612 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000493 :DIS : CHARGE DISTANCE ( 0.0002077 for atom 1 spin 1) 0.0001174 :BIG check (qbig,qrms,qtot) 0.692D-04 0.981D-04 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 13.06994 DISTAN 0.0000274 :CHARG: CLM CHARGE TOTAL 5.99858 DISTAN 0.0000454 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3326 Expected 0.2747 Next 0.3925 All 0.3567 :INFO : Bounds 0.324D+00 0.200D+00 0.255D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 0.333 PRED 0.275 NEXT 0.393 :INFO : DMIXM and Projections 0.200D+00 0.393D+00 :DIRP : |BROYD|= 0.222D-03 |PRATT|= 0.113D-03 ANGLE= 7.0 DEGREES :DIRB : |BROYD|= 0.570D-03 |PRATT|= 0.429D-03 ANGLE= 19.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 131.132 0.000 0.000 -131.132 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -131.132 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -131.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46295E+00 :EFG001: EFG = 1.53229 *10**21 V / m**2 V20 TOT/SRF= 1.32700 -0.02935 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76615 0.00000 0.00000 -0.76615 0.00000 0.00000 0.00000 -0.76615 0.00000 0.00000 -0.76615 0.00000 0.00000 0.00000 1.53229 0.00000 0.00000 1.53229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25412E+00 :EFG002: EFG = 0.67616 *10**21 V / m**2 V20 TOT/SRF= 0.58557 -0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33808 0.00000 0.00000 -0.33808 0.00000 0.00000 0.00000 -0.33808 0.00000 0.00000 -0.33808 0.00000 0.00000 0.00000 0.67616 0.00000 0.00000 0.67616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28307E+00 :EFG003: EFG = -2.32053 *10**21 V / m**2 V20 TOT/SRF= -2.00964 -0.03748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.16026 0.00000 0.00000 1.16026 0.00000 0.00000 0.00000 1.16026 0.00000 0.00000 1.16026 0.00000 0.00000 0.00000 -2.32053 0.00000 0.00000 -2.32053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 544.633 0.000 0.000 -544.633 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9140501E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9140501E-03 :DEN : DENSITY INTEGRALS = -8590.182230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37363 -0.37363 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01796 -1.01796 :VZERO:v0,v0c,v0x -1.06844 -0.37363 -0.69481 v5,v5c,v5x -1.06844 -0.37363 -0.69481 :VZERY:v0,v0c,v0x -1.78172 -1.01796 -0.76376 v5,v5c,v5x -1.78172 -1.01796 -0.76376 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219031 -3.4219031 -3.4163048 -3.4163048 -3.4153911 :EIG00006: -3.4141740 -2.0517489 -2.0431356 -2.0431356 -2.0430735 :EIG00011: -2.0430735 -2.0426628 -2.0424630 -2.0423286 -2.0421413 :EIG00016: -2.0416309 -2.0415977 -0.7336851 -0.7267871 -0.7267871 :EIG00021: -0.3705830 -0.2427007 0.1314818 0.2478192 0.2647401 :EIG00026: 0.2647401 0.3096122 0.3416835 0.3416835 0.4164740 :EIG00031: 0.4199060 0.4620533 0.4821871 0.4821871 0.5077209 :EIG00036: 0.6215617 0.6823885 0.6823885 0.7243626 0.7257962 :EIG00041: 0.8563395 0.8830838 0.8831081 0.9384222 0.9510441 :EIG00046: 0.9510441 1.1345362 1.2024479 1.2024479 1.2275725 :EIG00051: 1.2622329 1.2622329 1.4221094 1.4221094 1.4359475 :EIG00056: 1.4367871 1.4525290 1.5246263 1.5655224 1.8139640 :EIG00061: 1.8921245 1.9180118 1.9565350 1.9565350 1.9972365 :EIG00066: 1.9972365 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261192 0.297912 2.00000000 :BAN00027: 27 0.274679 0.317682 2.00000000 :BAN00028: 28 0.299096 0.348882 2.00000000 :BAN00029: 29 0.324413 0.380021 2.00000000 :BAN00030: 30 0.358644 0.418727 2.00000000 :BAN00031: 31 0.364730 0.462141 2.00000000 :BAN00032: 32 0.393364 0.473681 1.99999947 :BAN00033: 33 0.408784 0.491334 1.95255091 :BAN00034: 34 0.427441 0.502583 1.81319435 :BAN00035: 35 0.444415 0.570437 0.17694680 :BAN00036: 36 0.444867 0.630842 0.05730847 :BAN00037: 37 0.531319 0.682528 0.00000000 :BAN00038: 38 0.532710 0.714518 0.00000000 :BAN00039: 39 0.672765 0.815832 0.00000000 :BAN00040: 40 0.725796 0.865654 0.00000000 :BAN00041: 41 0.808779 0.943127 0.00000000 Energy to separate low and high energystates: 0.08148 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97356 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56879 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3981 6.4504 6.1914 0.0286 2.1305 4.3199 0.0000 1.2664 1.2628 1.1964 2.4659 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3215 6.0662 -3.3771 0.0765 -0.3092 0.0065 -0.5428 Q-s-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 0.2328 0.3842 0.2689 6.1150 0.4005 0.0221 0.3156 :VZZ001: EFG INSIDE SPHERE 1 = 1.594684 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1845 1.597110.0213 0.0108 0.5281 1.0691 0.0000 2.0055 2.0056 2.0043 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0991 -0.2787 0.0128 -0.4589 9.9590 -2.0425 0.0003 -1.9975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0854 0.2812 1.5844 0.2697 0.0624 0.3835 0.0104 0.4009 :VZZ002: EFG INSIDE SPHERE 2 = 0.691294 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847643 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0018 5.6165 0.2188 0.0095 1.8741 3.7424 0.0000 0.0396 0.0490 0.0289 0.1012 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0469 5.5077 -0.7307 0.0059 -0.2798 0.0006 -0.2972 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0473 0.2613 0.1089 0.2726 0.2129 0.3430 0.0088 0.3389 :VZZ003: EFG INSIDE SPHERE 3 = -2.271795 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.192037108 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0378540398 = 26.1603117812 sum_i Sigma_oo(i)*n(i)/2= 81.834797241 *n/2= 81.8540564782 :EORB -0.707968762368 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315053423 Ry :2S 001: 2S -59.240556943 Ry :2PP001: 2P* -50.942607819 Ry :2P 001: 2P -50.025199539 Ry :3S 001: 3S -5.911115080 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 413.121 0.000 0.000 413.121 :1S 002: 1S -860.146103004 Ry :2S 002: 2S -108.278896871 Ry :2PP002: 2P* -96.635393004 Ry :2P 002: 2P -93.948116598 Ry :3S 002: 3S -13.036471163 Ry :3PP002: 3P* -9.125457841 Ry :3P 002: 3P -8.756428333 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952508177 Ry :2S 003: 2S -157.561568489 Ry :2PP003: 2P* -143.300016067 Ry :2P 003: 2P -138.271971885 Ry :3S 003: 3S -23.559787279 Ry :3PP003: 3P* -18.381001325 Ry :3P 003: 3P -17.610213585 Ry :3DD003: 3D* -8.523263974 Ry :3D 003: 3D -8.388760012 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976059 0.000000 14883.072905 14889.048964 :RTO002: 2 39.225198 0.000000 34991.540858 35030.766057 :RTO003: 3 135.900374 0.000000 59854.076107 59989.976482 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3679860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0751284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153312 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000145 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000271 :DIS : CHARGE DISTANCE ( 0.0001545 for atom 1 spin 1) 0.0000730 :BIG check (qbig,qrms,qtot) 0.515D-04 0.699D-04 0.730D-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 13.07001 DISTAN 0.0000136 :CHARG: CLM CHARGE TOTAL 5.99858 DISTAN 0.0000318 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.6070 Expected 0.3925 Next 0.3703 All 0.6885 :INFO : Bounds 0.290D+00 0.200D+00 0.270D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 0.607 PRED 0.393 NEXT 0.370 :INFO : DMIXM and Projections 0.200D+00 0.370D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.561D-04 ANGLE= 9.5 DEGREES :DIRB : |BROYD|= 0.506D-03 |PRATT|= 0.296D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0751082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153295 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 131.512 0.000 0.000 -131.512 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -131.512 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -131.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46295E+00 :EFG001: EFG = 1.53100 *10**21 V / m**2 V20 TOT/SRF= 1.32589 -0.02934 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76550 0.00000 0.00000 -0.76550 0.00000 0.00000 0.00000 -0.76550 0.00000 0.00000 -0.76550 0.00000 0.00000 0.00000 1.53100 0.00000 0.00000 1.53100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25412E+00 :EFG002: EFG = 0.67501 *10**21 V / m**2 V20 TOT/SRF= 0.58458 -0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33751 0.00000 0.00000 -0.33751 0.00000 0.00000 0.00000 -0.33751 0.00000 0.00000 -0.33751 0.00000 0.00000 0.00000 0.67501 0.00000 0.00000 0.67501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28306E+00 :EFG003: EFG = -2.31811 *10**21 V / m**2 V20 TOT/SRF= -2.00754 -0.03748 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.15906 0.00000 0.00000 1.15906 0.00000 0.00000 0.00000 1.15906 0.00000 0.00000 1.15906 0.00000 0.00000 0.00000 -2.31811 0.00000 0.00000 -2.31811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.370 0.000 0.000 -545.370 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9137087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9137087E-03 :DEN : DENSITY INTEGRALS = -8590.182690 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37363 -0.37363 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01795 -1.01795 :VZERO:v0,v0c,v0x -1.06844 -0.37363 -0.69481 v5,v5c,v5x -1.06844 -0.37363 -0.69481 :VZERY:v0,v0c,v0x -1.78172 -1.01795 -0.76377 v5,v5c,v5x -1.78172 -1.01795 -0.76377 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219006 -3.4219006 -3.4163023 -3.4163023 -3.4153880 :EIG00006: -3.4141709 -2.0517499 -2.0431271 -2.0431271 -2.0430650 :EIG00011: -2.0430650 -2.0426557 -2.0424559 -2.0423196 -2.0421323 :EIG00016: -2.0416237 -2.0415905 -0.7336856 -0.7267886 -0.7267886 :EIG00021: -0.3705832 -0.2427014 0.1314857 0.2478217 0.2647413 :EIG00026: 0.2647413 0.3096153 0.3416837 0.3416837 0.4164774 :EIG00031: 0.4199087 0.4620561 0.4821890 0.4821890 0.5077237 :EIG00036: 0.6215598 0.6823898 0.6823898 0.7243620 0.7257995 :EIG00041: 0.8563401 0.8830835 0.8831090 0.9384217 0.9510438 :EIG00046: 0.9510438 1.1345353 1.2024496 1.2024496 1.2275767 :EIG00051: 1.2622336 1.2622336 1.4221104 1.4221104 1.4359464 :EIG00056: 1.4367876 1.4525281 1.5246269 1.5655214 1.8139644 :EIG00061: 1.8921260 1.9180108 1.9565355 1.9565355 1.9972353 :EIG00066: 1.9972353 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261193 0.297912 2.00000000 :BAN00027: 27 0.274679 0.317685 2.00000000 :BAN00028: 28 0.299098 0.348884 2.00000000 :BAN00029: 29 0.324416 0.380024 2.00000000 :BAN00030: 30 0.358646 0.418730 2.00000000 :BAN00031: 31 0.364733 0.462144 2.00000000 :BAN00032: 32 0.393368 0.473684 1.99999947 :BAN00033: 33 0.408787 0.491336 1.95255178 :BAN00034: 34 0.427444 0.502587 1.81318867 :BAN00035: 35 0.444418 0.570440 0.17695189 :BAN00036: 36 0.444869 0.630840 0.05730817 :BAN00037: 37 0.531322 0.682529 0.00000000 :BAN00038: 38 0.532712 0.714521 0.00000000 :BAN00039: 39 0.672766 0.815831 0.00000000 :BAN00040: 40 0.725799 0.865655 0.00000000 :BAN00041: 41 0.808779 0.943126 0.00000000 Energy to separate low and high energystates: 0.08149 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97357 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56802 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082937 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3978 6.4500 6.1990 0.0286 2.1293 4.3207 0.0000 1.2690 1.2771 1.1720 2.4809 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3215 6.0662 -3.3771 0.0765 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3054 0.2323 0.3839 0.2678 6.1226 0.3993 0.0221 0.3144 :VZZ001: EFG INSIDE SPHERE 1 = 1.161886 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.593810.0218 0.0109 0.5272 1.0666 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0991 -0.2787 0.0128 -0.4589 9.9590 -2.0425 0.0003 -1.9975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0849 0.2780 1.5810 0.2686 0.0628 0.3822 0.0106 0.4008 :VZZ002: EFG INSIDE SPHERE 2 = 0.637016 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845024 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6162 0.2170 0.0094 1.8742 3.7421 0.0000 0.0396 0.0481 0.0282 0.1010 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0469 5.5077 -0.7307 0.0059 -0.2798 0.0006 -0.2972 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2587 0.1086 0.2715 0.2111 0.3397 0.0088 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = -2.408039 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.213276921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315079904 Ry :2S 001: 2S -59.240571221 Ry :2PP001: 2P* -50.942623784 Ry :2P 001: 2P -50.025215352 Ry :3S 001: 3S -5.911112555 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 413.587 0.000 0.000 413.587 :1S 002: 1S -860.146078630 Ry :2S 002: 2S -108.278875987 Ry :2PP002: 2P* -96.635371378 Ry :2P 002: 2P -93.948095071 Ry :3S 002: 3S -13.036462364 Ry :3PP002: 3P* -9.125449151 Ry :3P 002: 3P -8.756419876 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952509866 Ry :2S 003: 2S -157.561569689 Ry :2PP003: 2P* -143.300017397 Ry :2P 003: 2P -138.271973193 Ry :3S 003: 3S -23.559786613 Ry :3PP003: 3P* -18.381000696 Ry :3P 003: 3P -17.610212929 Ry :3DD003: 3D* -8.523263479 Ry :3D 003: 3D -8.388759507 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.970361 0.000000 14883.073263 14889.043624 :RTO002: 2 39.199179 0.000000 34991.540493 35030.739672 :RTO003: 3 135.870136 0.000000 59854.076157 59989.946294 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3633249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0820455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8120544 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8449699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0751082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153295 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0071146 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0029800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0020726 :DIS : CHARGE DISTANCE ( 0.0071146 for atom 1 spin 1) 0.0044524 :BIG check (qbig,qrms,qtot) 0.237D-02 0.351D-02 0.445D-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 13.07009 DISTAN 0.0010761 :CHARG: CLM CHARGE TOTAL 5.99858 DISTAN 0.0021498 :REDuction and DMIX in Broyd: 1.0911 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 73.6088 Expected 0.3703 Next 0.0130 All 68.0495 :INFO : Bounds 0.100D+00 0.200D+00 0.768D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 73.609 PRED 0.370 NEXT 0.013 :INFO : DMIXM and Projections 0.100D+00 0.130D-01 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.222D-02 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.510D-02 |PRATT|= 0.101D-01 ANGLE= 23.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8152527 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 131.783 0.000 0.000 -131.783 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -131.783 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -131.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46306E+00 :EFG001: EFG = 1.53071 *10**21 V / m**2 V20 TOT/SRF= 1.32563 -0.02926 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76536 0.00000 0.00000 -0.76536 0.00000 0.00000 0.00000 -0.76536 0.00000 0.00000 -0.76536 0.00000 0.00000 0.00000 1.53071 0.00000 0.00000 1.53071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25413E+00 :EFG002: EFG = 0.66354 *10**21 V / m**2 V20 TOT/SRF= 0.57464 -0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33177 0.00000 0.00000 -0.33177 0.00000 0.00000 0.00000 -0.33177 0.00000 0.00000 -0.33177 0.00000 0.00000 0.00000 0.66354 0.00000 0.00000 0.66354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28298E+00 :EFG003: EFG = -2.33650 *10**21 V / m**2 V20 TOT/SRF= -2.02347 -0.03767 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.16825 0.00000 0.00000 1.16825 0.00000 0.00000 0.00000 1.16825 0.00000 0.00000 1.16825 0.00000 0.00000 0.00000 -2.33650 0.00000 0.00000 -2.33650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.541 0.000 0.000 -543.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089091E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4032150E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4032150E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9158236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9158236E-03 :DEN : DENSITY INTEGRALS = -8590.176858 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37377 -0.37377 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01794 -1.01794 :VZERO:v0,v0c,v0x -1.06854 -0.37377 -0.69477 v5,v5c,v5x -1.06854 -0.37377 -0.69477 :VZERY:v0,v0c,v0x -1.78171 -1.01794 -0.76377 v5,v5c,v5x -1.78171 -1.01794 -0.76377 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219055 -3.4219055 -3.4163076 -3.4163076 -3.4153360 :EIG00006: -3.4141190 -2.0518356 -2.0431617 -2.0431617 -2.0430996 :EIG00011: -2.0430996 -2.0426933 -2.0424935 -2.0423534 -2.0421660 :EIG00016: -2.0416615 -2.0416283 -0.7337480 -0.7268842 -0.7268842 :EIG00021: -0.3705605 -0.2426909 0.1314830 0.2478497 0.2647788 :EIG00026: 0.2647788 0.3096369 0.3417160 0.3417160 0.4164991 :EIG00031: 0.4199528 0.4620681 0.4822238 0.4822238 0.5077196 :EIG00036: 0.6214915 0.6823777 0.6823777 0.7243651 0.7257907 :EIG00041: 0.8563657 0.8830422 0.8831440 0.9383276 0.9510121 :EIG00046: 0.9510121 1.1345392 1.2024471 1.2024471 1.2275452 :EIG00051: 1.2622284 1.2622284 1.4221082 1.4221082 1.4359497 :EIG00056: 1.4367833 1.4525469 1.5246173 1.5655373 1.8139874 :EIG00061: 1.8921533 1.9179410 1.9565265 1.9565265 1.9972499 :EIG00066: 1.9972499 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261230 0.297924 2.00000000 :BAN00027: 27 0.274709 0.317708 2.00000000 :BAN00028: 28 0.299124 0.348925 2.00000000 :BAN00029: 29 0.324439 0.380051 2.00000000 :BAN00030: 30 0.358681 0.418751 2.00000000 :BAN00031: 31 0.364775 0.462156 2.00000000 :BAN00032: 32 0.393390 0.473670 1.99999973 :BAN00033: 33 0.408822 0.491372 1.95249163 :BAN00034: 34 0.427477 0.502599 1.81314029 :BAN00035: 35 0.444453 0.570440 0.17701250 :BAN00036: 36 0.444874 0.630776 0.05735585 :BAN00037: 37 0.531335 0.682517 0.00000000 :BAN00038: 38 0.532726 0.714515 0.00000000 :BAN00039: 39 0.672770 0.815822 0.00000000 :BAN00040: 40 0.725791 0.865622 0.00000000 :BAN00041: 41 0.808766 0.943089 0.00000000 Energy to separate low and high energystates: 0.08148 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97359 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3977 6.4500 6.1988 0.0286 2.1293 4.3207 0.0000 1.2689 1.2772 1.1722 2.4806 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3215 6.0661 -3.3771 0.0765 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3054 0.2323 0.3838 0.2678 6.1224 0.3994 0.0221 0.3144 :VZZ001: EFG INSIDE SPHERE 1 = 1.179746 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.593910.0218 0.0109 0.5272 1.0667 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0991 -0.2787 0.0128 -0.4591 9.9590 -2.0425 0.0003 -1.9976 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0848 0.2780 1.5811 0.2686 0.0628 0.3823 0.0106 0.4008 :VZZ002: EFG INSIDE SPHERE 2 = 0.636432 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6163 0.2171 0.0094 1.8742 3.7421 0.0000 0.0396 0.0482 0.0283 0.1011 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0470 5.5077 -0.7307 0.0059 -0.2798 0.0006 -0.2973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2587 0.1086 0.2715 0.2112 0.3397 0.0088 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = -2.410736 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.213810288 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315143112 Ry :2S 001: 2S -59.240641759 Ry :2PP001: 2P* -50.942694897 Ry :2P 001: 2P -50.025286383 Ry :3S 001: 3S -5.911104738 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 412.502 0.000 0.000 412.502 :1S 002: 1S -860.146142376 Ry :2S 002: 2S -108.278930277 Ry :2PP002: 2P* -96.635427182 Ry :2P 002: 2P -93.948150670 Ry :3S 002: 3S -13.036500374 Ry :3PP002: 3P* -9.125486916 Ry :3P 002: 3P -8.756457310 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952575662 Ry :2S 003: 2S -157.561639993 Ry :2PP003: 2P* -143.300086855 Ry :2P 003: 2P -138.272042792 Ry :3S 003: 3S -23.559865542 Ry :3PP003: 3P* -18.381079521 Ry :3P 003: 3P -17.610291948 Ry :3DD003: 3D* -8.523342152 Ry :3D 003: 3D -8.388838250 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.969650 0.000000 14883.074500 14889.044151 :RTO002: 2 39.199521 0.000000 34991.541191 35030.740712 :RTO003: 3 135.871300 0.000000 59854.076062 59989.947362 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3636321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0817243 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8121472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8451194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8152527 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0066485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0028344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019341 :DIS : CHARGE DISTANCE ( 0.0066485 for atom 1 spin 1) 0.0041800 :BIG check (qbig,qrms,qtot) 0.222D-02 0.329D-02 0.418D-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 13.07002 DISTAN 0.0010102 :CHARG: CLM CHARGE TOTAL 5.99859 DISTAN 0.0020171 :REDuction and DMIX in Broyd: 1.0917 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9385 Expected 0.0130 Next 0.0133 All 0.9383 :INFO : Bounds 0.107D+00 0.200D+00 0.751D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 0.939 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.107D+00 0.133D-01 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.221D-02 ANGLE= 149.2 DEGREES :DIRB : |BROYD|= 0.609D-02 |PRATT|= 0.101D-01 ANGLE= 157.3 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750811 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 131.039 0.000 0.000 -131.039 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -131.039 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -131.039000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46293E+00 :EFG001: EFG = 1.53256 *10**21 V / m**2 V20 TOT/SRF= 1.32724 -0.02936 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76628 0.00000 0.00000 -0.76628 0.00000 0.00000 0.00000 -0.76628 0.00000 0.00000 -0.76628 0.00000 0.00000 0.00000 1.53256 0.00000 0.00000 1.53256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25412E+00 :EFG002: EFG = 0.67738 *10**21 V / m**2 V20 TOT/SRF= 0.58663 -0.00483 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33869 0.00000 0.00000 -0.33869 0.00000 0.00000 0.00000 -0.33869 0.00000 0.00000 -0.33869 0.00000 0.00000 0.00000 0.67738 0.00000 0.00000 0.67738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28308E+00 :EFG003: EFG = -2.31624 *10**21 V / m**2 V20 TOT/SRF= -2.00593 -0.03745 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.15812 0.00000 0.00000 1.15812 0.00000 0.00000 0.00000 1.15812 0.00000 0.00000 1.15812 0.00000 0.00000 0.00000 -2.31624 0.00000 0.00000 -2.31624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 545.155 0.000 0.000 -545.155 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4087684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4030180E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9135700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9135700E-03 :DEN : DENSITY INTEGRALS = -8590.183113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37361 -0.37361 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01796 -1.01796 :VZERO:v0,v0c,v0x -1.06842 -0.37361 -0.69482 v5,v5c,v5x -1.06842 -0.37361 -0.69482 :VZERY:v0,v0c,v0x -1.78172 -1.01796 -0.76376 v5,v5c,v5x -1.78172 -1.01796 -0.76376 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219033 -3.4219033 -3.4163049 -3.4163049 -3.4154042 :EIG00006: -3.4141871 -2.0517377 -2.0431240 -2.0431240 -2.0430618 :EIG00011: -2.0430618 -2.0426512 -2.0424514 -2.0423169 -2.0421296 :EIG00016: -2.0416193 -2.0415861 -0.7336771 -0.7267744 -0.7267744 :EIG00021: -0.3705851 -0.2427009 0.1314840 0.2478157 0.2647334 :EIG00026: 0.2647334 0.3096097 0.3416783 0.3416783 0.4164689 :EIG00031: 0.4198964 0.4620513 0.4821802 0.4821802 0.5077218 :EIG00036: 0.6215711 0.6823902 0.6823902 0.7243622 0.7257997 :EIG00041: 0.8563353 0.8830893 0.8831020 0.9384358 0.9510484 :EIG00046: 0.9510484 1.1345346 1.2024495 1.2024495 1.2275794 :EIG00051: 1.2622343 1.2622343 1.4221097 1.4221097 1.4359472 :EIG00056: 1.4367880 1.4525257 1.5246279 1.5655198 1.8139602 :EIG00061: 1.8921203 1.9180214 1.9565367 1.9565367 1.9972333 :EIG00066: 1.9972333 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261185 0.297910 2.00000000 :BAN00027: 27 0.274673 0.317679 2.00000000 :BAN00028: 28 0.299092 0.348875 2.00000000 :BAN00029: 29 0.324410 0.380017 2.00000000 :BAN00030: 30 0.358637 0.418722 2.00000000 :BAN00031: 31 0.364722 0.462139 2.00000000 :BAN00032: 32 0.393360 0.473684 1.99999941 :BAN00033: 33 0.408777 0.491327 1.95256218 :BAN00034: 34 0.427434 0.502581 1.81320460 :BAN00035: 35 0.444408 0.570437 0.17693786 :BAN00036: 36 0.444867 0.630850 0.05729595 :BAN00037: 37 0.531316 0.682529 0.00000000 :BAN00038: 38 0.532707 0.714521 0.00000000 :BAN00039: 39 0.672765 0.815832 0.00000000 :BAN00040: 40 0.725800 0.865660 0.00000000 :BAN00041: 41 0.808781 0.943132 0.00000000 Energy to separate low and high energystates: 0.08148 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97356 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56801 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.083023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3978 6.4500 6.1991 0.0286 2.1293 4.3207 0.0000 1.2691 1.2771 1.1720 2.4810 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3215 6.0662 -3.3772 0.0765 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3054 0.2323 0.3839 0.2678 6.1226 0.3993 0.0221 0.3144 :VZZ001: EFG INSIDE SPHERE 1 = 1.157610 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812834 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.593810.0218 0.0109 0.5272 1.0666 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0991 -0.2787 0.0128 -0.4589 9.9590 -2.0425 0.0003 -1.9974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0849 0.2780 1.5810 0.2686 0.0628 0.3822 0.0106 0.4008 :VZZ002: EFG INSIDE SPHERE 2 = 0.636849 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.844996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6162 0.2169 0.0094 1.8742 3.7421 0.0000 0.0395 0.0481 0.0282 0.1010 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0469 5.5077 -0.7307 0.0059 -0.2798 0.0006 -0.2972 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2587 0.1086 0.2715 0.2111 0.3397 0.0088 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = -2.407850 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.213350562 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315066224 Ry :2S 001: 2S -59.240560359 Ry :2PP001: 2P* -50.942612302 Ry :2P 001: 2P -50.025203930 Ry :3S 001: 3S -5.911118835 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 413.444 0.000 0.000 413.444 :1S 002: 1S -860.146082997 Ry :2S 002: 2S -108.278879353 Ry :2PP002: 2P* -96.635375065 Ry :2P 002: 2P -93.948098716 Ry :3S 002: 3S -13.036458863 Ry :3PP002: 3P* -9.125445616 Ry :3P 002: 3P -8.756416215 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952500102 Ry :2S 003: 2S -157.561559660 Ry :2PP003: 2P* -143.300007396 Ry :2P 003: 2P -138.271963188 Ry :3S 003: 3S -23.559776572 Ry :3PP003: 3P* -18.380990644 Ry :3P 003: 3P -17.610202867 Ry :3DD003: 3D* -8.523253364 Ry :3D 003: 3D -8.388749389 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.970496 0.000000 14883.072961 14889.043456 :RTO002: 2 39.199051 0.000000 34991.540664 35030.739715 :RTO003: 3 135.869981 0.000000 59854.076142 59989.946123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3632400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0821317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8120247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8449415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0750811 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8153506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0072004 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0030297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0021019 :DIS : CHARGE DISTANCE ( 0.0072004 for atom 1 spin 1) 0.0045124 :BIG check (qbig,qrms,qtot) 0.240D-02 0.356D-02 0.451D-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 13.07007 DISTAN 0.0010897 :CHARG: CLM CHARGE TOTAL 5.99858 DISTAN 0.0021762 :REDuction and DMIX in Broyd: 1.0910 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0788 Expected 0.0133 Next 0.0095 All 1.0789 :INFO : Bounds 0.988D-01 0.200D+00 0.105D+02 0.988D-01 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 1.079 PRED 0.013 NEXT 0.010 :INFO : DMIXM and Projections 0.988D-01 0.950D-02 :DIRP : |BROYD|= 0.176D-02 |PRATT|= 0.220D-02 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.892D-02 |PRATT|= 0.101D-01 ANGLE= 21.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8152005 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904855 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 131.711 0.000 0.000 -131.711 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -131.711 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -131.711000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46312E+00 :EFG001: EFG = 1.52563 *10**21 V / m**2 V20 TOT/SRF= 1.32124 -0.02920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76282 0.00000 0.00000 -0.76282 0.00000 0.00000 0.00000 -0.76282 0.00000 0.00000 -0.76282 0.00000 0.00000 0.00000 1.52563 0.00000 0.00000 1.52563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25412E+00 :EFG002: EFG = 0.66021 *10**21 V / m**2 V20 TOT/SRF= 0.57176 -0.00490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.33011 0.00000 0.00000 -0.33011 0.00000 0.00000 0.00000 -0.33011 0.00000 0.00000 -0.33011 0.00000 0.00000 0.00000 0.66021 0.00000 0.00000 0.66021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28293E+00 :EFG003: EFG = -2.34034 *10**21 V / m**2 V20 TOT/SRF= -2.02679 -0.03775 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.17017 0.00000 0.00000 1.17017 0.00000 0.00000 0.00000 1.17017 0.00000 0.00000 1.17017 0.00000 0.00000 0.00000 -2.34034 0.00000 0.00000 -2.34034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 543.278 0.000 0.000 -543.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4033315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9160861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9160861E-03 :DEN : DENSITY INTEGRALS = -8590.174856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37384 -0.37384 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01793 -1.01793 :VZERO:v0,v0c,v0x -1.06859 -0.37384 -0.69476 v5,v5c,v5x -1.06859 -0.37384 -0.69476 :VZERY:v0,v0c,v0x -1.78170 -1.01793 -0.76377 v5,v5c,v5x -1.78170 -1.01793 -0.76377 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219064 -3.4219064 -3.4163088 -3.4163088 -3.4153003 :EIG00006: -3.4140833 -2.0518802 -2.0431645 -2.0431645 -2.0431023 :EIG00011: -2.0431023 -2.0426982 -2.0424984 -2.0423554 -2.0421680 :EIG00016: -2.0416665 -2.0416332 -0.7337813 -0.7269330 -0.7269330 :EIG00021: -0.3705500 -0.2426875 0.1314853 0.2478660 0.2648001 :EIG00026: 0.2648001 0.3096498 0.3417329 0.3417329 0.4165157 :EIG00031: 0.4199809 0.4620758 0.4822451 0.4822451 0.5077185 :EIG00036: 0.6214541 0.6823728 0.6823728 0.7243661 0.7257883 :EIG00041: 0.8563795 0.8830204 0.8831640 0.9382811 0.9509966 :EIG00046: 0.9509966 1.1345406 1.2024470 1.2024470 1.2275318 :EIG00051: 1.2622267 1.2622267 1.4221082 1.4221082 1.4359497 :EIG00056: 1.4367814 1.4525561 1.5246130 1.5655437 1.8140009 :EIG00061: 1.8921698 1.9179040 1.9565228 1.9565228 1.9972565 :EIG00066: 1.9972565 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261251 0.297930 2.00000000 :BAN00027: 27 0.274726 0.317722 2.00000000 :BAN00028: 28 0.299140 0.348950 2.00000000 :BAN00029: 29 0.324453 0.380067 2.00000000 :BAN00030: 30 0.358703 0.418767 2.00000000 :BAN00031: 31 0.364802 0.462164 2.00000000 :BAN00032: 32 0.393406 0.473665 1.99999984 :BAN00033: 33 0.408845 0.491394 1.95246004 :BAN00034: 34 0.427495 0.502610 1.81310404 :BAN00035: 35 0.444476 0.570443 0.17705150 :BAN00036: 36 0.444879 0.630741 0.05738459 :BAN00037: 37 0.531345 0.682512 0.00000000 :BAN00038: 38 0.532736 0.714514 0.00000000 :BAN00039: 39 0.672772 0.815818 0.00000000 :BAN00040: 40 0.725788 0.865605 0.00000000 :BAN00041: 41 0.808759 0.943070 0.00000000 Energy to separate low and high energystates: 0.08149 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97360 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3977 6.4499 6.1987 0.0286 2.1293 4.3206 0.0000 1.2688 1.2772 1.1723 2.4804 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3214 6.0661 -3.3771 0.0764 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3053 0.2323 0.3838 0.2678 6.1222 0.3994 0.0221 0.3144 :VZZ001: EFG INSIDE SPHERE 1 = 1.191359 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.594010.0218 0.0109 0.5273 1.0667 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0991 -0.2787 0.0127 -0.4592 9.9590 -2.0425 0.0003 -1.9977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0848 0.2780 1.5812 0.2686 0.0628 0.3823 0.0106 0.4008 :VZZ002: EFG INSIDE SPHERE 2 = 0.636563 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6163 0.2171 0.0094 1.8742 3.7421 0.0000 0.0396 0.0482 0.0283 0.1011 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0470 5.5077 -0.7308 0.0059 -0.2798 0.0006 -0.2973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2587 0.1086 0.2715 0.2112 0.3398 0.0088 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = -2.411524 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.213690122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315194401 Ry :2S 001: 2S -59.240686174 Ry :2PP001: 2P* -50.942740983 Ry :2P 001: 2P -50.025332306 Ry :3S 001: 3S -5.911096732 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 412.392 0.000 0.000 412.392 :1S 002: 1S -860.146123957 Ry :2S 002: 2S -108.278914391 Ry :2PP002: 2P* -96.635410445 Ry :2P 002: 2P -93.948134045 Ry :3S 002: 3S -13.036503484 Ry :3PP002: 3P* -9.125490152 Ry :3P 002: 3P -8.756460902 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952634732 Ry :2S 003: 2S -157.561696078 Ry :2PP003: 2P* -143.300143541 Ry :2P 003: 2P -138.272099376 Ry :3S 003: 3S -23.559914245 Ry :3PP003: 3P* -18.381128322 Ry :3P 003: 3P -17.610340590 Ry :3DD003: 3D* -8.523391189 Ry :3D 003: 3D -8.388887231 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.969247 0.000000 14883.075559 14889.044806 :RTO002: 2 39.199750 0.000000 34991.540678 35030.740428 :RTO003: 3 135.871995 0.000000 59854.076350 59989.948346 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0815221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122075 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8452050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0752597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8152005 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0063901 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0018530 :DIS : CHARGE DISTANCE ( 0.0063901 for atom 1 spin 1) 0.0040150 :BIG check (qbig,qrms,qtot) 0.213D-02 0.316D-02 0.401D-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 13.07005 DISTAN 0.0009728 :CHARG: CLM CHARGE TOTAL 5.99859 DISTAN 0.0019412 :REDuction and DMIX in Broyd: 1.0920 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.8924 Expected 0.0095 Next 0.0098 All 0.8920 :INFO : Bounds 0.111D+00 0.200D+00 0.102D+02 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.041 RED 0.892 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.111D+00 0.976D-02 :DIRP : |BROYD|= 0.852D-03 |PRATT|= 0.221D-02 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.101D-01 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3715514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0753353 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8151148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 130.886 0.000 0.000 -130.886 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -130.886 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -130.886000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46322E+00 :EFG001: EFG = 1.51929 *10**21 V / m**2 V20 TOT/SRF= 1.31575 -0.02912 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75965 0.00000 0.00000 -0.75965 0.00000 0.00000 0.00000 -0.75965 0.00000 0.00000 -0.75965 0.00000 0.00000 0.00000 1.51929 0.00000 0.00000 1.51929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25412E+00 :EFG002: EFG = 0.65672 *10**21 V / m**2 V20 TOT/SRF= 0.56874 -0.00491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32836 0.00000 0.00000 -0.32836 0.00000 0.00000 0.00000 -0.32836 0.00000 0.00000 -0.32836 0.00000 0.00000 0.00000 0.65672 0.00000 0.00000 0.65672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28287E+00 :EFG003: EFG = -2.34952 *10**21 V / m**2 V20 TOT/SRF= -2.03474 -0.03787 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.17476 0.00000 0.00000 1.17476 0.00000 0.00000 0.00000 1.17476 0.00000 0.00000 1.17476 0.00000 0.00000 0.00000 -2.34952 0.00000 0.00000 -2.34952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 541.905 0.000 0.000 -541.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4089462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035188E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4035188E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9169200E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9169200E-03 :DEN : DENSITY INTEGRALS = -8590.170281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37394 -0.37394 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01792 -1.01792 :VZERO:v0,v0c,v0x -1.06868 -0.37394 -0.69474 v5,v5c,v5x -1.06868 -0.37394 -0.69474 :VZERY:v0,v0c,v0x -1.78170 -1.01792 -0.76378 v5,v5c,v5x -1.78170 -1.01792 -0.76378 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219094 -3.4219094 -3.4163122 -3.4163122 -3.4152456 :EIG00006: -3.4140286 -2.0519431 -2.0431962 -2.0431962 -2.0431340 :EIG00011: -2.0431340 -2.0427314 -2.0425317 -2.0423868 -2.0421993 :EIG00016: -2.0416998 -2.0416666 -0.7338279 -0.7270021 -0.7270021 :EIG00021: -0.3705364 -0.2426850 0.1314825 0.2478875 0.2648317 :EIG00026: 0.2648317 0.3096666 0.3417579 0.3417579 0.4165387 :EIG00031: 0.4200233 0.4620854 0.4822766 0.4822766 0.5077142 :EIG00036: 0.6214002 0.6823628 0.6823628 0.7243673 0.7257779 :EIG00041: 0.8563998 0.8829885 0.8831942 0.9382122 0.9509746 :EIG00046: 0.9509746 1.1345447 1.2024436 1.2024436 1.2275043 :EIG00051: 1.2622221 1.2622221 1.4221072 1.4221072 1.4359498 :EIG00056: 1.4367773 1.4525707 1.5246061 1.5655541 1.8140216 :EIG00061: 1.8921936 1.9178504 1.9565163 1.9565163 1.9972689 :EIG00066: 1.9972689 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261283 0.297938 2.00000000 :BAN00027: 27 0.274750 0.317740 2.00000000 :BAN00028: 28 0.299162 0.348985 2.00000000 :BAN00029: 29 0.324472 0.380090 2.00000000 :BAN00030: 30 0.358735 0.418788 2.00000000 :BAN00031: 31 0.364840 0.462174 2.00000000 :BAN00032: 32 0.393427 0.473654 1.99999995 :BAN00033: 33 0.408878 0.491426 1.95240780 :BAN00034: 34 0.427521 0.502621 1.81305416 :BAN00035: 35 0.444510 0.570445 0.17710403 :BAN00036: 36 0.444881 0.630691 0.05743405 :BAN00037: 37 0.531358 0.682502 0.00000000 :BAN00038: 38 0.532750 0.714506 0.00000000 :BAN00039: 39 0.672774 0.815813 0.00000000 :BAN00040: 40 0.725778 0.865577 0.00000000 :BAN00041: 41 0.808748 0.943043 0.00000000 Energy to separate low and high energystates: 0.08148 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97362 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56807 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3977 6.4499 6.1984 0.0286 2.1293 4.3206 0.0000 1.2686 1.2773 1.1724 2.4802 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.3214 6.0661 -3.3771 0.0764 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3053 0.2323 0.3838 0.2679 6.1220 0.3994 0.0221 0.3144 :VZZ001: EFG INSIDE SPHERE 1 = 1.209591 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.594110.0218 0.0109 0.5273 1.0668 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0992 -0.2787 0.0127 -0.4594 9.9590 -2.0426 0.0003 -1.9978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0847 0.2781 1.5813 0.2686 0.0628 0.3824 0.0106 0.4009 :VZZ002: EFG INSIDE SPHERE 2 = 0.635703 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6163 0.2172 0.0094 1.8742 3.7421 0.0000 0.0396 0.0482 0.0283 0.1011 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0471 5.5077 -0.7309 0.0059 -0.2798 0.0006 -0.2973 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2587 0.1086 0.2715 0.2113 0.3398 0.0088 0.3366 :VZZ003: EFG INSIDE SPHERE 3 = -2.413347 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.214078444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315242209 Ry :2S 001: 2S -59.240735844 Ry :2PP001: 2P* -50.942791456 Ry :2P 001: 2P -50.025382686 Ry :3S 001: 3S -5.911085251 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 411.605 0.000 0.000 411.605 :1S 002: 1S -860.146161363 Ry :2S 002: 2S -108.278946753 Ry :2PP002: 2P* -96.635443314 Ry :2P 002: 2P -93.948166845 Ry :3S 002: 3S -13.036537107 Ry :3PP002: 3P* -9.125523692 Ry :3P 002: 3P -8.756494450 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952709418 Ry :2S 003: 2S -157.561768518 Ry :2PP003: 2P* -143.300216406 Ry :2P 003: 2P -138.272172168 Ry :3S 003: 3S -23.559981553 Ry :3PP003: 3P* -18.381195688 Ry :3P 003: 3P -17.610407837 Ry :3DD003: 3D* -8.523458674 Ry :3D 003: 3D -8.388954674 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.968654 0.000000 14883.076781 14889.045435 :RTO002: 2 39.200273 0.000000 34991.540749 35030.741023 :RTO003: 3 135.872999 0.000000 59854.076569 59989.949568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0812101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8453258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3715514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0753353 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8151148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8475484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0060123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0025450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0017492 :DIS : CHARGE DISTANCE ( 0.0060123 for atom 1 spin 1) 0.0037727 :BIG check (qbig,qrms,qtot) 0.200D-02 0.297D-02 0.377D-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 13.07000 DISTAN 0.0009137 :CHARG: CLM CHARGE TOTAL 5.99860 DISTAN 0.0018238 :REDuction and DMIX in Broyd: 1.0925 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9394 Expected 0.0098 Next 0.0100 All 0.9395 :INFO : Bounds 0.118D+00 0.200D+00 0.100D+02 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.028 RED 0.939 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.118D+00 0.996D-02 :DIRP : |BROYD|= 0.324D-02 |PRATT|= 0.220D-02 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.170D-01 |PRATT|= 0.101D-01 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3716496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0756239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8148025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 130.300 0.000 0.000 -130.300 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -130.300 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -130.300000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46358E+00 :EFG001: EFG = 1.49870 *10**21 V / m**2 V20 TOT/SRF= 1.29792 -0.02882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74935 0.00000 0.00000 -0.74935 0.00000 0.00000 0.00000 -0.74935 0.00000 0.00000 -0.74935 0.00000 0.00000 0.00000 1.49870 0.00000 0.00000 1.49870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25410E+00 :EFG002: EFG = 0.63982 *10**21 V / m**2 V20 TOT/SRF= 0.55410 -0.00496 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31991 0.00000 0.00000 -0.31991 0.00000 0.00000 0.00000 -0.31991 0.00000 0.00000 -0.31991 0.00000 0.00000 0.00000 0.63982 0.00000 0.00000 0.63982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28263E+00 :EFG003: EFG = -2.38845 *10**21 V / m**2 V20 TOT/SRF= -2.06845 -0.03838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.19422 0.00000 0.00000 1.19422 0.00000 0.00000 0.00000 1.19422 0.00000 0.00000 1.19422 0.00000 0.00000 0.00000 -2.38845 0.00000 0.00000 -2.38845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 536.452 0.000 0.000 -536.452 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4090758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4090758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042075E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042075E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9207235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9207235E-03 :DEN : DENSITY INTEGRALS = -8590.152277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37435 -0.37435 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01788 -1.01788 :VZERO:v0,v0c,v0x -1.06900 -0.37435 -0.69465 v5,v5c,v5x -1.06900 -0.37435 -0.69465 :VZERY:v0,v0c,v0x -1.78168 -1.01788 -0.76380 v5,v5c,v5x -1.78168 -1.01788 -0.76380 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219251 -3.4219251 -3.4163294 -3.4163294 -3.4150470 :EIG00006: -3.4138300 -2.0521934 -2.0433152 -2.0433152 -2.0432530 :EIG00011: -2.0432530 -2.0428566 -2.0426569 -2.0425044 -2.0423165 :EIG00016: -2.0418254 -2.0417922 -0.7340131 -0.7272776 -0.7272776 :EIG00021: -0.3704797 -0.2426701 0.1314718 0.2479707 0.2649519 :EIG00026: 0.2649519 0.3097301 0.3418553 0.3418553 0.4166216 :EIG00031: 0.4201800 0.4621199 0.4823946 0.4823946 0.5076957 :EIG00036: 0.6211895 0.6823233 0.6823233 0.7243730 0.7257397 :EIG00041: 0.8564779 0.8828625 0.8833090 0.9379392 0.9508860 :EIG00046: 0.9508860 1.1345596 1.2024314 1.2024314 1.2273989 :EIG00051: 1.2622044 1.2622044 1.4221027 1.4221027 1.4359526 :EIG00056: 1.4367619 1.4526278 1.5245782 1.5655959 1.8141003 :EIG00061: 1.8922844 1.9176394 1.9564906 1.9564906 1.9973163 :EIG00066: 1.9973163 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261402 0.297969 2.00000000 :BAN00027: 27 0.274845 0.317810 2.00000000 :BAN00028: 28 0.299244 0.349118 2.00000000 :BAN00029: 29 0.324544 0.380174 2.00000000 :BAN00030: 30 0.358853 0.418932 2.00000000 :BAN00031: 31 0.364986 0.462208 2.00000000 :BAN00032: 32 0.393505 0.473610 2.00000000 :BAN00033: 33 0.409001 0.491548 1.95220950 :BAN00034: 34 0.427615 0.502664 1.81287004 :BAN00035: 35 0.444634 0.570447 0.17730527 :BAN00036: 36 0.444892 0.630495 0.05761519 :BAN00037: 37 0.531406 0.682464 0.00000000 :BAN00038: 38 0.532799 0.714479 0.00000000 :BAN00039: 39 0.672782 0.815792 0.00000000 :BAN00040: 40 0.725740 0.865472 0.00000000 :BAN00041: 41 0.808707 0.942933 0.00000000 Energy to separate low and high energystates: 0.08147 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97369 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3976 6.4497 6.1976 0.0286 2.1293 4.3205 0.0000 1.2680 1.2776 1.1729 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.3214 6.0661 -3.3771 0.0764 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3053 0.2324 0.3837 0.2679 6.1212 0.3995 0.0221 0.3145 :VZZ001: EFG INSIDE SPHERE 1 = 1.277513 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.594410.0218 0.0109 0.5274 1.0670 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0994 -0.2786 0.0127 -0.4600 9.9590 -2.0427 0.0003 -1.9983 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0846 0.2782 1.5817 0.2687 0.0628 0.3825 0.0106 0.4010 :VZZ002: EFG INSIDE SPHERE 2 = 0.632505 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2176 0.0094 1.8742 3.7421 0.0000 0.0396 0.0483 0.0284 0.1012 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0473 5.5078 -0.7311 0.0059 -0.2798 0.0006 -0.2974 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0470 0.2588 0.1086 0.2716 0.2117 0.3399 0.0088 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = -2.420616 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.215675659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315437833 Ry :2S 001: 2S -59.240940533 Ry :2PP001: 2P* -50.942999201 Ry :2P 001: 2P -50.025590072 Ry :3S 001: 3S -5.911048342 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 408.466 0.000 0.000 408.466 :1S 002: 1S -860.146316163 Ry :2S 002: 2S -108.279079952 Ry :2PP002: 2P* -96.635579045 Ry :2P 002: 2P -93.948302232 Ry :3S 002: 3S -13.036663896 Ry :3PP002: 3P* -9.125650074 Ry :3P 002: 3P -8.756620646 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.952980572 Ry :2S 003: 2S -157.562036298 Ry :2PP003: 2P* -143.300484812 Ry :2P 003: 2P -138.272440464 Ry :3S 003: 3S -23.560240804 Ry :3PP003: 3P* -18.381455026 Ry :3P 003: 3P -17.610666967 Ry :3DD003: 3D* -8.523718208 Ry :3D 003: 3D -8.389214135 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966372 0.000000 14883.081455 14889.047826 :RTO002: 2 39.202087 0.000000 34991.541393 35030.743480 :RTO003: 3 135.876887 0.000000 59854.077072 59989.953959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0800544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126948 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8457964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3716496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0756239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8148025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0045443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019169 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013376 :DIS : CHARGE DISTANCE ( 0.0045443 for atom 1 spin 1) 0.0028520 :BIG check (qbig,qrms,qtot) 0.151D-02 0.225D-02 0.285D-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 13.06979 DISTAN 0.0006899 :CHARG: CLM CHARGE TOTAL 5.99863 DISTAN 0.0013773 :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.7551 Expected 0.0100 Next 0.0130 All 0.7552 :INFO : Bounds 0.156D+00 0.200D+00 0.768D+01 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 4.123 RED 0.755 PRED 0.010 NEXT 0.013 :INFO : DMIXM and Projections 0.156D+00 0.130D-01 :DIRP : |BROYD|= 0.255D-02 |PRATT|= 0.225D-02 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.132D-01 |PRATT|= 0.101D-01 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3717448 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0758408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145594 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474547 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904298 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 127.986 0.000 0.000 -127.986 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -127.986 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -127.986000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46386E+00 :EFG001: EFG = 1.48150 *10**21 V / m**2 V20 TOT/SRF= 1.28301 -0.02858 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74075 0.00000 0.00000 -0.74075 0.00000 0.00000 0.00000 -0.74075 0.00000 0.00000 -0.74075 0.00000 0.00000 0.00000 1.48150 0.00000 0.00000 1.48150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25409E+00 :EFG002: EFG = 0.62933 *10**21 V / m**2 V20 TOT/SRF= 0.54502 -0.00499 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31467 0.00000 0.00000 -0.31467 0.00000 0.00000 0.00000 -0.31467 0.00000 0.00000 -0.31467 0.00000 0.00000 0.00000 0.62933 0.00000 0.00000 0.62933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28244E+00 :EFG003: EFG = -2.41692 *10**21 V / m**2 V20 TOT/SRF= -2.09312 -0.03876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.20846 0.00000 0.00000 1.20846 0.00000 0.00000 0.00000 1.20846 0.00000 0.00000 1.20846 0.00000 0.00000 0.00000 -2.41692 0.00000 0.00000 -2.41692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 532.055 0.000 0.000 -532.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047616E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9234661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9234661E-03 :DEN : DENSITY INTEGRALS = -8590.138040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37466 -0.37466 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01784 -1.01784 :VZERO:v0,v0c,v0x -1.06925 -0.37466 -0.69458 v5,v5c,v5x -1.06925 -0.37466 -0.69458 :VZERY:v0,v0c,v0x -1.78166 -1.01784 -0.76382 v5,v5c,v5x -1.78166 -1.01784 -0.76382 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219397 -3.4219397 -3.4163451 -3.4163451 -3.4148949 :EIG00006: -3.4136781 -2.0523878 -2.0434107 -2.0434107 -2.0433485 :EIG00011: -2.0433485 -2.0429561 -2.0427564 -2.0425991 -2.0424111 :EIG00016: -2.0419253 -2.0418920 -0.7341577 -0.7274908 -0.7274908 :EIG00021: -0.3704359 -0.2426587 0.1314622 0.2480339 0.2650442 :EIG00026: 0.2650442 0.3097777 0.3419302 0.3419302 0.4166841 :EIG00031: 0.4202998 0.4621445 0.4824847 0.4824847 0.5076794 :EIG00036: 0.6210258 0.6822918 0.6822918 0.7243772 0.7257087 :EIG00041: 0.8565376 0.8827640 0.8833976 0.9377282 0.9508175 :EIG00046: 0.9508175 1.1345711 1.2024215 1.2024215 1.2273152 :EIG00051: 1.2621903 1.2621903 1.4220989 1.4220989 1.4359550 :EIG00056: 1.4367495 1.4526717 1.5245565 1.5656280 1.8141614 :EIG00061: 1.8923544 1.9174755 1.9564706 1.9564706 1.9973530 :EIG00066: 1.9973530 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261494 0.297993 2.00000000 :BAN00027: 27 0.274917 0.317862 2.00000000 :BAN00028: 28 0.299306 0.349220 2.00000000 :BAN00029: 29 0.324598 0.380238 2.00000000 :BAN00030: 30 0.358943 0.419051 2.00000000 :BAN00031: 31 0.365099 0.462233 2.00000000 :BAN00032: 32 0.393564 0.473575 2.00000000 :BAN00033: 33 0.409094 0.491640 1.95205449 :BAN00034: 34 0.427685 0.502694 1.81272550 :BAN00035: 35 0.444729 0.570447 0.17745807 :BAN00036: 36 0.444899 0.630342 0.05775444 :BAN00037: 37 0.531442 0.682433 0.00000000 :BAN00038: 38 0.532835 0.714456 0.00000000 :BAN00039: 39 0.672787 0.815774 0.00000000 :BAN00040: 40 0.725709 0.865389 0.00000000 :BAN00041: 41 0.808673 0.942847 0.00000000 Energy to separate low and high energystates: 0.08146 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97374 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56818 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3975 6.4496 6.1969 0.0286 2.1292 4.3204 0.0000 1.2675 1.2778 1.1734 2.4783 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.3213 6.0660 -3.3771 0.0763 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3052 0.2324 0.3836 0.2680 6.1206 0.3996 0.0221 0.3145 :VZZ001: EFG INSIDE SPHERE 1 = 1.330374 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.594710.0218 0.0109 0.5275 1.0672 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0995 -0.2786 0.0126 -0.4605 9.9590 -2.0428 0.0003 -1.9986 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0845 0.2784 1.5821 0.2687 0.0628 0.3827 0.0106 0.4010 :VZZ002: EFG INSIDE SPHERE 2 = 0.629841 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846214 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0015 5.6164 0.2178 0.0095 1.8742 3.7422 0.0000 0.0397 0.0483 0.0285 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0475 5.5078 -0.7313 0.0059 -0.2798 0.0006 -0.2975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0470 0.2589 0.1086 0.2717 0.2119 0.3400 0.0088 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = -2.426188 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.217035238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315590720 Ry :2S 001: 2S -59.241100235 Ry :2PP001: 2P* -50.943161279 Ry :2P 001: 2P -50.025751872 Ry :3S 001: 3S -5.911022032 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 405.947 0.000 0.000 405.947 :1S 002: 1S -860.146444220 Ry :2S 002: 2S -108.279189973 Ry :2PP002: 2P* -96.635691280 Ry :2P 002: 2P -93.948414167 Ry :3S 002: 3S -13.036765458 Ry :3PP002: 3P* -9.125751294 Ry :3P 002: 3P -8.756721658 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953184676 Ry :2S 003: 2S -157.562239298 Ry :2PP003: 2P* -143.300687978 Ry :2P 003: 2P -138.272643598 Ry :3S 003: 3S -23.560441264 Ry :3PP003: 3P* -18.381655493 Ry :3P 003: 3P -17.610867357 Ry :3DD003: 3D* -8.523918668 Ry :3D 003: 3D -8.389414567 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964607 0.000000 14883.085159 14889.049766 :RTO002: 2 39.203512 0.000000 34991.541964 35030.745477 :RTO003: 3 135.879938 0.000000 59854.077219 59989.957157 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0791682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8129878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3717448 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0758408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145594 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474547 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034105 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014328 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010193 :DIS : CHARGE DISTANCE ( 0.0034105 for atom 1 spin 1) 0.0021412 :BIG check (qbig,qrms,qtot) 0.114D-02 0.169D-02 0.214D-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 13.06961 DISTAN 0.0005169 :CHARG: CLM CHARGE TOTAL 5.99865 DISTAN 0.0010321 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.7493 Expected 0.0130 Next 0.0164 All 0.7493 :INFO : Bounds 0.200D+00 0.200D+00 0.610D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.226 RED 0.749 PRED 0.013 NEXT 0.016 :INFO : DMIXM and Projections 0.200D+00 0.164D-01 :DIRP : |BROYD|= 0.231D-02 |PRATT|= 0.221D-02 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.116D-01 |PRATT|= 0.968D-02 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3718325 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0760316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143476 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.904066 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 126.108 0.000 0.000 -126.108 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -126.108 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -126.108000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46412E+00 :EFG001: EFG = 1.46598 *10**21 V / m**2 V20 TOT/SRF= 1.26957 -0.02836 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73299 0.00000 0.00000 -0.73299 0.00000 0.00000 0.00000 -0.73299 0.00000 0.00000 -0.73299 0.00000 0.00000 0.00000 1.46598 0.00000 0.00000 1.46598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25408E+00 :EFG002: EFG = 0.62177 *10**21 V / m**2 V20 TOT/SRF= 0.53847 -0.00501 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31089 0.00000 0.00000 -0.31089 0.00000 0.00000 0.00000 -0.31089 0.00000 0.00000 -0.31089 0.00000 0.00000 0.00000 0.62177 0.00000 0.00000 0.62177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28227E+00 :EFG003: EFG = -2.44048 *10**21 V / m**2 V20 TOT/SRF= -2.11352 -0.03910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.22024 0.00000 0.00000 1.22024 0.00000 0.00000 0.00000 1.22024 0.00000 0.00000 1.22024 0.00000 0.00000 0.00000 -2.44048 0.00000 0.00000 -2.44048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 528.210 0.000 0.000 -528.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9256902E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9256902E-03 :DEN : DENSITY INTEGRALS = -8590.125824 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37494 -0.37494 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01782 -1.01782 :VZERO:v0,v0c,v0x -1.06947 -0.37494 -0.69453 v5,v5c,v5x -1.06947 -0.37494 -0.69453 :VZERY:v0,v0c,v0x -1.78165 -1.01782 -0.76383 v5,v5c,v5x -1.78165 -1.01782 -0.76383 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219497 -3.4219497 -3.4163561 -3.4163561 -3.4147597 :EIG00006: -3.4135429 -2.0525641 -2.0434903 -2.0434903 -2.0434281 :EIG00011: -2.0434281 -2.0430387 -2.0428391 -2.0426781 -2.0424899 :EIG00016: -2.0420083 -2.0419750 -0.7342898 -0.7276829 -0.7276829 :EIG00021: -0.3703956 -0.2426470 0.1314547 0.2480920 0.2651272 :EIG00026: 0.2651272 0.3098229 0.3419981 0.3419981 0.4167399 :EIG00031: 0.4204066 0.4621692 0.4825657 0.4825657 0.5076681 :EIG00036: 0.6208787 0.6822650 0.6822650 0.7243809 0.7256830 :EIG00041: 0.8565918 0.8826749 0.8834767 0.9375397 0.9507557 :EIG00046: 0.9507557 1.1345805 1.2024136 1.2024136 1.2272412 :EIG00051: 1.2621784 1.2621784 1.4220955 1.4220955 1.4359576 :EIG00056: 1.4367386 1.4527106 1.5245373 1.5656576 1.8142152 :EIG00061: 1.8924165 1.9173280 1.9564529 1.9564529 1.9973851 :EIG00066: 1.9973851 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261577 0.298015 2.00000000 :BAN00027: 27 0.274982 0.317911 2.00000000 :BAN00028: 28 0.299363 0.349312 2.00000000 :BAN00029: 29 0.324648 0.380297 2.00000000 :BAN00030: 30 0.359024 0.419156 2.00000000 :BAN00031: 31 0.365201 0.462258 2.00000000 :BAN00032: 32 0.393618 0.473544 2.00000000 :BAN00033: 33 0.409178 0.491724 1.95191835 :BAN00034: 34 0.427749 0.502722 1.81260675 :BAN00035: 35 0.444814 0.570449 0.17759750 :BAN00036: 36 0.444907 0.630205 0.05787832 :BAN00037: 37 0.531475 0.682407 0.00000000 :BAN00038: 38 0.532869 0.714437 0.00000000 :BAN00039: 39 0.672793 0.815758 0.00000000 :BAN00040: 40 0.725683 0.865315 0.00000000 :BAN00041: 41 0.808643 0.942771 0.00000000 Energy to separate low and high energystates: 0.08145 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97379 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079263 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3974 6.4495 6.1963 0.0286 2.1292 4.3203 0.0000 1.2671 1.2780 1.1737 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.3213 6.0660 -3.3771 0.0763 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3052 0.2324 0.3835 0.2681 6.1201 0.3997 0.0221 0.3145 :VZZ001: EFG INSIDE SPHERE 1 = 1.376581 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595010.0218 0.0109 0.5276 1.0673 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0996 -0.2786 0.0126 -0.4610 9.9590 -2.0429 0.0003 -1.9989 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0844 0.2785 1.5824 0.2688 0.0628 0.3828 0.0106 0.4011 :VZZ002: EFG INSIDE SPHERE 2 = 0.627461 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846543 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0015 5.6165 0.2181 0.0095 1.8743 3.7422 0.0000 0.0397 0.0484 0.0286 0.1014 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0477 5.5078 -0.7315 0.0059 -0.2798 0.0006 -0.2975 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0470 0.2589 0.1086 0.2717 0.2121 0.3401 0.0088 0.3367 :VZZ003: EFG INSIDE SPHERE 3 = -2.430966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.218094882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315724788 Ry :2S 001: 2S -59.241239091 Ry :2PP001: 2P* -50.943302386 Ry :2P 001: 2P -50.025892721 Ry :3S 001: 3S -5.910996522 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 403.766 0.000 0.000 403.766 :1S 002: 1S -860.146549225 Ry :2S 002: 2S -108.279279734 Ry :2PP002: 2P* -96.635782863 Ry :2P 002: 2P -93.948505503 Ry :3S 002: 3S -13.036849943 Ry :3PP002: 3P* -9.125835518 Ry :3P 002: 3P -8.756805746 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953363937 Ry :2S 003: 2S -157.562418914 Ry :2PP003: 2P* -143.300867470 Ry :2P 003: 2P -138.272823109 Ry :3S 003: 3S -23.560621950 Ry :3PP003: 3P* -18.381836138 Ry :3P 003: 3P -17.611048006 Ry :3DD003: 3D* -8.524099192 Ry :3D 003: 3D -8.389595092 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963044 0.000000 14883.088513 14889.051557 :RTO002: 2 39.204723 0.000000 34991.542366 35030.747089 :RTO003: 3 135.882735 0.000000 59854.077143 59989.959879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3667736 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8132442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3718325 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0760316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143476 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8474092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007273 :DIS : CHARGE DISTANCE ( 0.0024076 for atom 1 spin 1) 0.0015116 :BIG check (qbig,qrms,qtot) 0.803D-03 0.119D-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 13.06944 DISTAN 0.0003643 :CHARG: CLM CHARGE TOTAL 5.99867 DISTAN 0.0007270 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.7046 Expected 0.0164 Next 0.0197 All 0.7044 :INFO : Bounds 0.284D+00 0.200D+00 0.507D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.705 PRED 0.016 NEXT 0.020 :INFO : DMIXM and Projections 0.200D+00 0.197D-01 :DIRP : |BROYD|= 0.239D-02 |PRATT|= 0.158D-02 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.119D-01 |PRATT|= 0.682D-02 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3719252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0762262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8473589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.903859 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 124.444 0.000 0.000 -124.444 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -124.444 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -124.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46437E+00 :EFG001: EFG = 1.44978 *10**21 V / m**2 V20 TOT/SRF= 1.25555 -0.02814 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72489 0.00000 0.00000 -0.72489 0.00000 0.00000 0.00000 -0.72489 0.00000 0.00000 -0.72489 0.00000 0.00000 0.00000 1.44978 0.00000 0.00000 1.44978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25408E+00 :EFG002: EFG = 0.61438 *10**21 V / m**2 V20 TOT/SRF= 0.53207 -0.00504 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30719 0.00000 0.00000 -0.30719 0.00000 0.00000 0.00000 -0.30719 0.00000 0.00000 -0.30719 0.00000 0.00000 0.00000 0.61438 0.00000 0.00000 0.61438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28210E+00 :EFG003: EFG = -2.46372 *10**21 V / m**2 V20 TOT/SRF= -2.13364 -0.03943 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.23186 0.00000 0.00000 1.23186 0.00000 0.00000 0.00000 1.23186 0.00000 0.00000 1.23186 0.00000 0.00000 0.00000 -2.46372 0.00000 0.00000 -2.46372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 524.475 0.000 0.000 -524.475 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9278491E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9278491E-03 :DEN : DENSITY INTEGRALS = -8590.113339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37523 -0.37523 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01779 -1.01779 :VZERO:v0,v0c,v0x -1.06970 -0.37523 -0.69447 v5,v5c,v5x -1.06970 -0.37523 -0.69447 :VZERY:v0,v0c,v0x -1.78164 -1.01779 -0.76385 v5,v5c,v5x -1.78164 -1.01779 -0.76385 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219638 -3.4219638 -3.4163714 -3.4163714 -3.4146254 :EIG00006: -3.4134087 -2.0527449 -2.0435688 -2.0435688 -2.0435066 :EIG00011: -2.0435066 -2.0431205 -2.0429209 -2.0427560 -2.0425676 :EIG00016: -2.0420904 -2.0420571 -0.7344254 -0.7278800 -0.7278800 :EIG00021: -0.3703543 -0.2426347 0.1314475 0.2481501 0.2652104 :EIG00026: 0.2652104 0.3098664 0.3420664 0.3420664 0.4167950 :EIG00031: 0.4205129 0.4621912 0.4826463 0.4826463 0.5076531 :EIG00036: 0.6207277 0.6822369 0.6822369 0.7243844 0.7256570 :EIG00041: 0.8566460 0.8825833 0.8835564 0.9373470 0.9506921 :EIG00046: 0.9506921 1.1345894 1.2024059 1.2024059 1.2271663 :EIG00051: 1.2621661 1.2621661 1.4220919 1.4220919 1.4359603 :EIG00056: 1.4367274 1.4527497 1.5245174 1.5656869 1.8142702 :EIG00061: 1.8924800 1.9171767 1.9564347 1.9564347 1.9974172 :EIG00066: 1.9974172 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261660 0.298037 2.00000000 :BAN00027: 27 0.275047 0.317958 2.00000000 :BAN00028: 28 0.299419 0.349403 2.00000000 :BAN00029: 29 0.324697 0.380354 2.00000000 :BAN00030: 30 0.359105 0.419261 2.00000000 :BAN00031: 31 0.365304 0.462280 2.00000000 :BAN00032: 32 0.393671 0.473512 2.00000000 :BAN00033: 33 0.409262 0.491807 1.95177884 :BAN00034: 34 0.427812 0.502750 1.81247566 :BAN00035: 35 0.444899 0.570448 0.17773534 :BAN00036: 36 0.444914 0.630064 0.05799961 :BAN00037: 37 0.531507 0.682379 0.00000000 :BAN00038: 38 0.532901 0.714419 0.00000000 :BAN00039: 39 0.672798 0.815740 0.00000000 :BAN00040: 40 0.725657 0.865239 0.00000000 :BAN00041: 41 0.808612 0.942692 0.00000000 Energy to separate low and high energystates: 0.08145 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97383 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56827 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3973 6.4494 6.1958 0.0286 2.1292 4.3202 0.0000 1.2667 1.2782 1.1741 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3213 6.0659 -3.3770 0.0762 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3052 0.2325 0.3834 0.2681 6.1195 0.3997 0.0221 0.3146 :VZZ001: EFG INSIDE SPHERE 1 = 1.423839 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0217 0.0109 0.5277 1.0675 0.0000 2.0055 2.0058 2.0045 4.0060 0.0000 Q-s-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 -0.2786 0.0126 -0.4614 9.9590 -2.0430 0.0003 -1.9992 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0843 0.2786 1.5826 0.2688 0.0628 0.3829 0.0106 0.4012 :VZZ002: EFG INSIDE SPHERE 2 = 0.625246 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0015 5.6165 0.2183 0.0095 1.8743 3.7423 0.0000 0.0398 0.0484 0.0286 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0479 5.5079 -0.7316 0.0059 -0.2798 0.0006 -0.2976 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0470 0.2590 0.1087 0.2718 0.2124 0.3401 0.0088 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = -2.435711 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.219215203 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315871219 Ry :2S 001: 2S -59.241389214 Ry :2PP001: 2P* -50.943455036 Ry :2P 001: 2P -50.026045087 Ry :3S 001: 3S -5.910974632 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 401.669 0.000 0.000 401.669 :1S 002: 1S -860.146650712 Ry :2S 002: 2S -108.279366366 Ry :2PP002: 2P* -96.635871216 Ry :2P 002: 2P -93.948593623 Ry :3S 002: 3S -13.036933316 Ry :3PP002: 3P* -9.125918649 Ry :3P 002: 3P -8.756888782 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953542447 Ry :2S 003: 2S -157.562598849 Ry :2PP003: 2P* -143.301047081 Ry :2P 003: 2P -138.273002772 Ry :3S 003: 3S -23.560805272 Ry :3PP003: 3P* -18.382019394 Ry :3P 003: 3P -17.611231322 Ry :3DD003: 3D* -8.524282283 Ry :3D 003: 3D -8.389778204 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961446 0.000000 14883.092053 14889.053499 :RTO002: 2 39.205927 0.000000 34991.542695 35030.748622 :RTO003: 3 135.885580 0.000000 59854.076937 59989.962516 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3675138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0775824 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3719252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0762262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8473589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005807 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004263 :DIS : CHARGE DISTANCE ( 0.0013782 for atom 1 spin 1) 0.0008688 :BIG check (qbig,qrms,qtot) 0.459D-03 0.682D-03 0.869D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06928 DISTAN 0.0002088 :CHARG: CLM CHARGE TOTAL 5.99869 DISTAN 0.0004144 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.5716 Expected 0.0197 Next 0.0276 All 0.5702 :INFO : Bounds 0.351D+00 0.200D+00 0.362D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.238 RED 0.572 PRED 0.020 NEXT 0.028 :INFO : DMIXM and Projections 0.200D+00 0.276D-01 :DIRP : |BROYD|= 0.316D-02 |PRATT|= 0.897D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.389D-02 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.903656 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 122.806 0.000 0.000 -122.806 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -122.806 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -122.806000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46472E+00 :EFG001: EFG = 1.42859 *10**21 V / m**2 V20 TOT/SRF= 1.23719 -0.02784 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71429 0.00000 0.00000 -0.71429 0.00000 0.00000 0.00000 -0.71429 0.00000 0.00000 -0.71429 0.00000 0.00000 0.00000 1.42859 0.00000 0.00000 1.42859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25406E+00 :EFG002: EFG = 0.60325 *10**21 V / m**2 V20 TOT/SRF= 0.52243 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30162 0.00000 0.00000 -0.30162 0.00000 0.00000 0.00000 -0.30162 0.00000 0.00000 -0.30162 0.00000 0.00000 0.00000 0.60325 0.00000 0.00000 0.60325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28186E+00 :EFG003: EFG = -2.49490 *10**21 V / m**2 V20 TOT/SRF= -2.16065 -0.03989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24745 0.00000 0.00000 1.24745 0.00000 0.00000 0.00000 1.24745 0.00000 0.00000 1.24745 0.00000 0.00000 0.00000 -2.49490 0.00000 0.00000 -2.49490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.649 0.000 0.000 -519.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091816E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9307709E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9307709E-03 :DEN : DENSITY INTEGRALS = -8590.097291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37561 -0.37561 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07001 -0.37561 -0.69440 v5,v5c,v5x -1.07001 -0.37561 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219719 -3.4219719 -3.4163808 -3.4163808 -3.4144367 :EIG00006: -3.4132201 -2.0529864 -2.0436732 -2.0436732 -2.0436109 :EIG00011: -2.0436109 -2.0432298 -2.0430302 -2.0428594 -2.0426707 :EIG00016: -2.0422001 -2.0421667 -0.7346063 -0.7281437 -0.7281437 :EIG00021: -0.3702994 -0.2426186 0.1314394 0.2482319 0.2653256 :EIG00026: 0.2653256 0.3099322 0.3421600 0.3421600 0.4168748 :EIG00031: 0.4206619 0.4622298 0.4827594 0.4827594 0.5076432 :EIG00036: 0.6205258 0.6822025 0.6822025 0.7243889 0.7256246 :EIG00041: 0.8567213 0.8824616 0.8836651 0.9370890 0.9506072 :EIG00046: 0.9506072 1.1346016 1.2023964 1.2023964 1.2270680 :EIG00051: 1.2621498 1.2621498 1.4220884 1.4220884 1.4359635 :EIG00056: 1.4367130 1.4528020 1.5244917 1.5657280 1.8143435 :EIG00061: 1.8925654 1.9169747 1.9564106 1.9564106 1.9974605 :EIG00066: 1.9974605 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261774 0.298069 2.00000000 :BAN00027: 27 0.275137 0.318029 2.00000000 :BAN00028: 28 0.299499 0.349531 2.00000000 :BAN00029: 29 0.324770 0.380439 2.00000000 :BAN00030: 30 0.359219 0.419409 2.00000000 :BAN00031: 31 0.365449 0.462319 2.00000000 :BAN00032: 32 0.393748 0.473472 2.00000000 :BAN00033: 33 0.409380 0.491923 1.95158918 :BAN00034: 34 0.427903 0.502792 1.81230233 :BAN00035: 35 0.444928 0.570453 0.17792166 :BAN00036: 36 0.445020 0.629876 0.05816762 :BAN00037: 37 0.531557 0.682345 0.00000000 :BAN00038: 38 0.532953 0.714396 0.00000000 :BAN00039: 39 0.672809 0.815717 0.00000000 :BAN00040: 40 0.725625 0.865139 0.00000000 :BAN00041: 41 0.808571 0.942587 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.077359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3972 6.4492 6.1949 0.0286 2.1291 4.3201 0.0000 1.2661 1.2784 1.1746 2.4758 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3092 0.0065 -0.5428 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3051 0.2325 0.3833 0.2682 6.1188 0.3998 0.0221 0.3146 :VZZ001: EFG INSIDE SPHERE 1 = 1.486660 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595610.0217 0.0109 0.5279 1.0677 0.0000 2.0055 2.0058 2.0045 4.0059 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0431 0.0003 -1.9996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0841 0.2787 1.5830 0.2689 0.0627 0.3831 0.0106 0.4013 :VZZ002: EFG INSIDE SPHERE 2 = 0.622218 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0016 5.6166 0.2186 0.0095 1.8743 3.7423 0.0000 0.0398 0.0485 0.0288 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2798 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0471 0.2591 0.1087 0.2719 0.2127 0.3402 0.0089 0.3368 :VZZ003: EFG INSIDE SPHERE 3 = -2.441932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.220467080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5358540577 = 26.2240873226 sum_i Sigma_oo(i)*n(i)/2= 82.2344353156 *n/2= 82.1645075669 :EORB -0.680399575856 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316050348 Ry :2S 001: 2S -59.241574216 Ry :2PP001: 2P* -50.943643234 Ry :2P 001: 2P -50.026232922 Ry :3S 001: 3S -5.910934531 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.964 0.000 0.000 398.964 :1S 002: 1S -860.146783842 Ry :2S 002: 2S -108.279480297 Ry :2PP002: 2P* -96.635987328 Ry :2P 002: 2P -93.948709439 Ry :3S 002: 3S -13.037044322 Ry :3PP002: 3P* -9.126029337 Ry :3P 002: 3P -8.756999367 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953782703 Ry :2S 003: 2S -157.562840490 Ry :2PP003: 2P* -143.301288415 Ry :2P 003: 2P -138.273244154 Ry :3S 003: 3S -23.561049755 Ry :3PP003: 3P* -18.382263817 Ry :3P 003: 3P -17.611475796 Ry :3DD003: 3D* -8.524526577 Ry :3D 003: 3D -8.390022515 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.959309 0.000000 14883.096624 14889.055933 :RTO002: 2 39.207568 0.000000 34991.543106 35030.750675 :RTO003: 3 135.889394 0.000000 59854.076756 59989.966150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3685752 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472810 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0000324 for atom 1 spin 1) 0.0000200 :BIG check (qbig,qrms,qtot) 0.108D-04 0.163D-04 0.200D-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 13.06910 DISTAN 0.0000124 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0000092 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0449 Expected 0.0276 Next 0.9059 All 0.0251 :INFO : Bounds 0.400D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 0.045 PRED 0.028 NEXT 0.906 :INFO : DMIXM and Projections 0.110D+00 0.906D+00 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.270D-04 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.542D-04 |PRATT|= 0.537D-04 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.903373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.685 0.000 0.000 -120.685 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.685 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.685000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46472E+00 :EFG001: EFG = 1.42842 *10**21 V / m**2 V20 TOT/SRF= 1.23705 -0.02784 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71421 0.00000 0.00000 -0.71421 0.00000 0.00000 0.00000 -0.71421 0.00000 0.00000 -0.71421 0.00000 0.00000 0.00000 1.42842 0.00000 0.00000 1.42842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25406E+00 :EFG002: EFG = 0.60360 *10**21 V / m**2 V20 TOT/SRF= 0.52273 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30180 0.00000 0.00000 -0.30180 0.00000 0.00000 0.00000 -0.30180 0.00000 0.00000 -0.30180 0.00000 0.00000 0.00000 0.60360 0.00000 0.00000 0.60360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28187E+00 :EFG003: EFG = -2.49426 *10**21 V / m**2 V20 TOT/SRF= -2.16009 -0.03988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24713 0.00000 0.00000 1.24713 0.00000 0.00000 0.00000 1.24713 0.00000 0.00000 1.24713 0.00000 0.00000 0.00000 -2.49426 0.00000 0.00000 -2.49426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.761 0.000 0.000 -519.761 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065139E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065139E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9306775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9306775E-03 :DEN : DENSITY INTEGRALS = -8590.097138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37561 -0.37561 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07000 -0.37561 -0.69440 v5,v5c,v5x -1.07000 -0.37561 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219773 -3.4219773 -3.4163863 -3.4163863 -3.4144425 :EIG00006: -3.4132258 -2.0529853 -2.0436719 -2.0436719 -2.0436097 :EIG00011: -2.0436097 -2.0432285 -2.0430289 -2.0428582 -2.0426695 :EIG00016: -2.0421988 -2.0421655 -0.7346054 -0.7281426 -0.7281426 :EIG00021: -0.3702997 -0.2426187 0.1314392 0.2482296 0.2653228 :EIG00026: 0.2653228 0.3099281 0.3421581 0.3421581 0.4168715 :EIG00031: 0.4206575 0.4622250 0.4827560 0.4827560 0.5076383 :EIG00036: 0.6205264 0.6822011 0.6822011 0.7243889 0.7256242 :EIG00041: 0.8567194 0.8824618 0.8836633 0.9370903 0.9506075 :EIG00046: 0.9506075 1.1346010 1.2023963 1.2023963 1.2270683 :EIG00051: 1.2621497 1.2621497 1.4220880 1.4220880 1.4359636 :EIG00056: 1.4367129 1.4528013 1.5244912 1.5657265 1.8143432 :EIG00061: 1.8925650 1.9169753 1.9564106 1.9564106 1.9974598 :EIG00066: 1.9974598 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261772 0.298067 2.00000000 :BAN00027: 27 0.275135 0.318025 2.00000000 :BAN00028: 28 0.299497 0.349528 2.00000000 :BAN00029: 29 0.324766 0.380434 2.00000000 :BAN00030: 30 0.359215 0.419404 2.00000000 :BAN00031: 31 0.365445 0.462314 2.00000000 :BAN00032: 32 0.393745 0.473471 2.00000000 :BAN00033: 33 0.409376 0.491920 1.95159941 :BAN00034: 34 0.427900 0.502790 1.81231894 :BAN00035: 35 0.444926 0.570450 0.17793164 :BAN00036: 36 0.445015 0.629877 0.05816742 :BAN00037: 37 0.531553 0.682344 0.00000000 :BAN00038: 38 0.532948 0.714395 0.00000000 :BAN00039: 39 0.672807 0.815717 0.00000000 :BAN00040: 40 0.725624 0.865138 0.00000000 :BAN00041: 41 0.808570 0.942588 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56793 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2010 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3092 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1248 0.3996 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.549020 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594810.0216 0.0109 0.5278 1.0670 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0431 0.0003 -1.9996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2782 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581434 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845592 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2173 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2798 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2114 0.3386 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501402 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.224230993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316059545 Ry :2S 001: 2S -59.241582772 Ry :2PP001: 2P* -50.943651924 Ry :2P 001: 2P -50.026241600 Ry :3S 001: 3S -5.910940300 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.039 0.000 0.000 399.039 :1S 002: 1S -860.146781963 Ry :2S 002: 2S -108.279478606 Ry :2PP002: 2P* -96.635985606 Ry :2P 002: 2P -93.948707722 Ry :3S 002: 3S -13.037043044 Ry :3PP002: 3P* -9.126028068 Ry :3P 002: 3P -8.756998107 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953778287 Ry :2S 003: 2S -157.562836706 Ry :2PP003: 2P* -143.301284513 Ry :2P 003: 2P -138.273240273 Ry :3S 003: 3S -23.561047347 Ry :3PP003: 3P* -18.382261395 Ry :3P 003: 3P -17.611473407 Ry :3DD003: 3D* -8.524524131 Ry :3D 003: 3D -8.390020081 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955272 0.000000 14883.096705 14889.051977 :RTO002: 2 39.210200 0.000000 34991.543083 35030.753282 :RTO003: 3 135.875349 0.000000 59854.076675 59989.952023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3612896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0817579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013721 :DIS : CHARGE DISTANCE ( 0.0040667 for atom 1 spin 1) 0.0021969 :BIG check (qbig,qrms,qtot) 0.136D-02 0.190D-02 0.220D-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 13.06910 DISTAN 0.0002187 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0009045 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 70.6125 Expected 0.9059 Next 0.0109 All 84.8544 :INFO : Bounds 0.552D-01 0.200D+00 0.913D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.989 RED 70.612 PRED 0.906 NEXT 0.011 :INFO : DMIXM and Projections 0.552D-01 0.109D-01 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.244D-03 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.229D-02 ANGLE= 76.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472958 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.722 0.000 0.000 -120.722 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.722 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46472E+00 :EFG001: EFG = 1.42910 *10**21 V / m**2 V20 TOT/SRF= 1.23764 -0.02784 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71455 0.00000 0.00000 -0.71455 0.00000 0.00000 0.00000 -0.71455 0.00000 0.00000 -0.71455 0.00000 0.00000 0.00000 1.42910 0.00000 0.00000 1.42910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25406E+00 :EFG002: EFG = 0.60206 *10**21 V / m**2 V20 TOT/SRF= 0.52140 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30103 0.00000 0.00000 -0.30103 0.00000 0.00000 0.00000 -0.30103 0.00000 0.00000 -0.30103 0.00000 0.00000 0.00000 0.60206 0.00000 0.00000 0.60206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28187E+00 :EFG003: EFG = -2.49601 *10**21 V / m**2 V20 TOT/SRF= -2.16161 -0.03989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24800 0.00000 0.00000 1.24800 0.00000 0.00000 0.00000 1.24800 0.00000 0.00000 1.24800 0.00000 0.00000 0.00000 -2.49601 0.00000 0.00000 -2.49601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.630 0.000 0.000 -519.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4092061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4092061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065002E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065002E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9309189E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9309189E-03 :DEN : DENSITY INTEGRALS = -8590.097158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37561 -0.37561 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07000 -0.37561 -0.69440 v5,v5c,v5x -1.07000 -0.37561 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219734 -3.4219734 -3.4163823 -3.4163823 -3.4144379 :EIG00006: -3.4132213 -2.0529849 -2.0436739 -2.0436739 -2.0436116 :EIG00011: -2.0436116 -2.0432307 -2.0430311 -2.0428600 -2.0426713 :EIG00016: -2.0422010 -2.0421677 -0.7346047 -0.7281425 -0.7281425 :EIG00021: -0.3702998 -0.2426190 0.1314392 0.2482311 0.2653248 :EIG00026: 0.2653248 0.3099309 0.3421593 0.3421593 0.4168743 :EIG00031: 0.4206610 0.4622284 0.4827585 0.4827585 0.5076417 :EIG00036: 0.6205268 0.6822020 0.6822020 0.7243891 0.7256242 :EIG00041: 0.8567207 0.8824625 0.8836646 0.9370896 0.9506076 :EIG00046: 0.9506076 1.1346019 1.2023962 1.2023962 1.2270683 :EIG00051: 1.2621496 1.2621496 1.4220884 1.4220884 1.4359634 :EIG00056: 1.4367130 1.4528021 1.5244917 1.5657275 1.8143435 :EIG00061: 1.8925653 1.9169758 1.9564106 1.9564106 1.9974606 :EIG00066: 1.9974606 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261774 0.298068 2.00000000 :BAN00027: 27 0.275136 0.318028 2.00000000 :BAN00028: 28 0.299498 0.349530 2.00000000 :BAN00029: 29 0.324769 0.380437 2.00000000 :BAN00030: 30 0.359218 0.419408 2.00000000 :BAN00031: 31 0.365448 0.462317 2.00000000 :BAN00032: 32 0.393747 0.473472 2.00000000 :BAN00033: 33 0.409379 0.491922 1.95159182 :BAN00034: 34 0.427902 0.502792 1.81230543 :BAN00035: 35 0.444927 0.570452 0.17792380 :BAN00036: 36 0.445018 0.629877 0.05816801 :BAN00037: 37 0.531556 0.682345 0.00000000 :BAN00038: 38 0.532951 0.714396 0.00000000 :BAN00039: 39 0.672808 0.815717 0.00000000 :BAN00040: 40 0.725624 0.865139 0.00000000 :BAN00041: 41 0.808571 0.942588 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56794 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2010 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3092 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1248 0.3996 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.549237 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594810.0216 0.0109 0.5278 1.0671 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0431 0.0003 -1.9996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2782 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581307 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845595 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2173 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2798 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2114 0.3387 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501578 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.224171820 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316052634 Ry :2S 001: 2S -59.241576658 Ry :2PP001: 2P* -50.943645668 Ry :2P 001: 2P -50.026235356 Ry :3S 001: 3S -5.910935979 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.939 0.000 0.000 398.939 :1S 002: 1S -860.146785071 Ry :2S 002: 2S -108.279481475 Ry :2PP002: 2P* -96.635988518 Ry :2P 002: 2P -93.948710628 Ry :3S 002: 3S -13.037045165 Ry :3PP002: 3P* -9.126030171 Ry :3P 002: 3P -8.757000192 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953784741 Ry :2S 003: 2S -157.562841724 Ry :2PP003: 2P* -143.301289810 Ry :2P 003: 2P -138.273245522 Ry :3S 003: 3S -23.561048986 Ry :3PP003: 3P* -18.382263075 Ry :3P 003: 3P -17.611475009 Ry :3DD003: 3D* -8.524525901 Ry :3D 003: 3D -8.390021823 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955265 0.000000 14883.096591 14889.051856 :RTO002: 2 39.210230 0.000000 34991.543138 35030.753369 :RTO003: 3 135.875353 0.000000 59854.076885 59989.952238 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3613194 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0817314 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455408 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472958 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040410 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013736 :DIS : CHARGE DISTANCE ( 0.0040410 for atom 1 spin 1) 0.0021834 :BIG check (qbig,qrms,qtot) 0.135D-02 0.189D-02 0.218D-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 13.06910 DISTAN 0.0002174 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0008985 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9937 Expected 0.0109 Next 0.0069 All 0.9934 :INFO : Bounds 0.556D-01 0.200D+00 0.146D+02 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 0.994 PRED 0.011 NEXT 0.007 :INFO : DMIXM and Projections 0.556D-01 0.685D-02 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.251D-03 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.229D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893422 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.691 0.000 0.000 -120.691 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.691 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.691000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46472E+00 :EFG001: EFG = 1.42717 *10**21 V / m**2 V20 TOT/SRF= 1.23596 -0.02783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71358 0.00000 0.00000 -0.71358 0.00000 0.00000 0.00000 -0.71358 0.00000 0.00000 -0.71358 0.00000 0.00000 0.00000 1.42717 0.00000 0.00000 1.42717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25406E+00 :EFG002: EFG = 0.60633 *10**21 V / m**2 V20 TOT/SRF= 0.52510 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30316 0.00000 0.00000 -0.30316 0.00000 0.00000 0.00000 -0.30316 0.00000 0.00000 -0.30316 0.00000 0.00000 0.00000 0.60633 0.00000 0.00000 0.60633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28187E+00 :EFG003: EFG = -2.49150 *10**21 V / m**2 V20 TOT/SRF= -2.15770 -0.03987 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24575 0.00000 0.00000 1.24575 0.00000 0.00000 0.00000 1.24575 0.00000 0.00000 1.24575 0.00000 0.00000 0.00000 -2.49150 0.00000 0.00000 -2.49150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.898 0.000 0.000 -519.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065355E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9302899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9302899E-03 :DEN : DENSITY INTEGRALS = -8590.096976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37560 -0.37560 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07000 -0.37560 -0.69440 v5,v5c,v5x -1.07000 -0.37560 -0.69440 :VZERY:v0,v0c,v0x -1.78163 -1.01775 -0.76388 v5,v5c,v5x -1.78163 -1.01775 -0.76388 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219848 -3.4219848 -3.4163937 -3.4163937 -3.4144502 :EIG00006: -3.4132336 -2.0529835 -2.0436714 -2.0436714 -2.0436092 :EIG00011: -2.0436092 -2.0432274 -2.0430278 -2.0428579 -2.0426692 :EIG00016: -2.0421977 -2.0421644 -0.7346046 -0.7281401 -0.7281401 :EIG00021: -0.3703004 -0.2426192 0.1314385 0.2482260 0.2653187 :EIG00026: 0.2653187 0.3099223 0.3421554 0.3421554 0.4168666 :EIG00031: 0.4206513 0.4622182 0.4827513 0.4827513 0.5076315 :EIG00036: 0.6205270 0.6821993 0.6821993 0.7243885 0.7256231 :EIG00041: 0.8567167 0.8824616 0.8836607 0.9370935 0.9506082 :EIG00046: 0.9506082 1.1345999 1.2023960 1.2023960 1.2270679 :EIG00051: 1.2621496 1.2621496 1.4220873 1.4220873 1.4359638 :EIG00056: 1.4367126 1.4527999 1.5244906 1.5657243 1.8143427 :EIG00061: 1.8925644 1.9169761 1.9564106 1.9564106 1.9974588 :EIG00066: 1.9974588 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261768 0.298065 2.00000000 :BAN00027: 27 0.275131 0.318019 2.00000000 :BAN00028: 28 0.299493 0.349523 2.00000000 :BAN00029: 29 0.324761 0.380428 2.00000000 :BAN00030: 30 0.359211 0.419398 2.00000000 :BAN00031: 31 0.365440 0.462307 2.00000000 :BAN00032: 32 0.393740 0.473470 2.00000000 :BAN00033: 33 0.409370 0.491915 1.95160153 :BAN00034: 34 0.427894 0.502786 1.81231257 :BAN00035: 35 0.444922 0.570447 0.17792561 :BAN00036: 36 0.445009 0.629877 0.05816028 :BAN00037: 37 0.531547 0.682342 0.00000000 :BAN00038: 38 0.532942 0.714394 0.00000000 :BAN00039: 39 0.672804 0.815716 0.00000000 :BAN00040: 40 0.725623 0.865138 0.00000000 :BAN00041: 41 0.808569 0.942588 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97389 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56793 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2011 0.0286 2.1288 4.3198 0.0000 1.2680 1.2805 1.1757 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3092 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1249 0.3996 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548853 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594810.0216 0.0109 0.5278 1.0670 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0431 0.0003 -1.9996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2782 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581567 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845582 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2173 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2798 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2114 0.3386 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501156 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.224392391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316068430 Ry :2S 001: 2S -59.241591271 Ry :2PP001: 2P* -50.943660502 Ry :2P 001: 2P -50.026250172 Ry :3S 001: 3S -5.910948013 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.149 0.000 0.000 399.149 :1S 002: 1S -860.146781361 Ry :2S 002: 2S -108.279477894 Ry :2PP002: 2P* -96.635984914 Ry :2P 002: 2P -93.948707028 Ry :3S 002: 3S -13.037042256 Ry :3PP002: 3P* -9.126027293 Ry :3P 002: 3P -8.756997335 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953768152 Ry :2S 003: 2S -157.562828317 Ry :2PP003: 2P* -143.301275782 Ry :2P 003: 2P -138.273231600 Ry :3S 003: 3S -23.561043212 Ry :3PP003: 3P* -18.382257207 Ry :3P 003: 3P -17.611469318 Ry :3DD003: 3D* -8.524519824 Ry :3D 003: 3D -8.390015808 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955292 0.000000 14883.096847 14889.052138 :RTO002: 2 39.210179 0.000000 34991.543037 35030.753216 :RTO003: 3 135.875310 0.000000 59854.076385 59989.951696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3612325 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0818055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0041120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007518 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013758 :DIS : CHARGE DISTANCE ( 0.0041120 for atom 1 spin 1) 0.0022207 :BIG check (qbig,qrms,qtot) 0.137D-02 0.192D-02 0.222D-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 13.06910 DISTAN 0.0002215 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0009147 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0185 Expected 0.0069 Next 0.0069 All 1.0180 :INFO : Bounds 0.546D-01 0.200D+00 0.145D+02 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 1.019 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.546D-01 0.688D-02 :DIRP : |BROYD|= 0.204D-04 |PRATT|= 0.258D-03 ANGLE= 62.5 DEGREES :DIRB : |BROYD|= 0.400D-04 |PRATT|= 0.229D-02 ANGLE= 73.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138460 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893440 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.749 0.000 0.000 -120.749 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.749 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.749000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46472E+00 :EFG001: EFG = 1.42754 *10**21 V / m**2 V20 TOT/SRF= 1.23628 -0.02783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71377 0.00000 0.00000 -0.71377 0.00000 0.00000 0.00000 -0.71377 0.00000 0.00000 -0.71377 0.00000 0.00000 0.00000 1.42754 0.00000 0.00000 1.42754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25406E+00 :EFG002: EFG = 0.60570 *10**21 V / m**2 V20 TOT/SRF= 0.52455 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30285 0.00000 0.00000 -0.30285 0.00000 0.00000 0.00000 -0.30285 0.00000 0.00000 -0.30285 0.00000 0.00000 0.00000 0.60570 0.00000 0.00000 0.60570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28187E+00 :EFG003: EFG = -2.49207 *10**21 V / m**2 V20 TOT/SRF= -2.15820 -0.03988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24604 0.00000 0.00000 1.24604 0.00000 0.00000 0.00000 1.24604 0.00000 0.00000 1.24604 0.00000 0.00000 0.00000 -2.49207 0.00000 0.00000 -2.49207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.881 0.000 0.000 -519.881 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091200E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091200E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9303777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9303777E-03 :DEN : DENSITY INTEGRALS = -8590.097086 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37560 -0.37560 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07001 -0.37560 -0.69440 v5,v5c,v5x -1.07001 -0.37560 -0.69440 :VZERY:v0,v0c,v0x -1.78163 -1.01775 -0.76387 v5,v5c,v5x -1.78163 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219820 -3.4219820 -3.4163910 -3.4163910 -3.4144478 :EIG00006: -3.4132312 -2.0529855 -2.0436704 -2.0436704 -2.0436082 :EIG00011: -2.0436082 -2.0432266 -2.0430270 -2.0428569 -2.0426682 :EIG00016: -2.0421969 -2.0421635 -0.7346061 -0.7281422 -0.7281422 :EIG00021: -0.3702996 -0.2426185 0.1314390 0.2482276 0.2653204 :EIG00026: 0.2653204 0.3099248 0.3421567 0.3421567 0.4168682 :EIG00031: 0.4206533 0.4622209 0.4827531 0.4827531 0.5076342 :EIG00036: 0.6205260 0.6822001 0.6822001 0.7243886 0.7256239 :EIG00041: 0.8567178 0.8824610 0.8836617 0.9370916 0.9506075 :EIG00046: 0.9506075 1.1346000 1.2023964 1.2023964 1.2270681 :EIG00051: 1.2621497 1.2621497 1.4220875 1.4220875 1.4359639 :EIG00056: 1.4367127 1.4528003 1.5244907 1.5657253 1.8143428 :EIG00061: 1.8925647 1.9169749 1.9564105 1.9564105 1.9974590 :EIG00066: 1.9974590 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261769 0.298066 2.00000000 :BAN00027: 27 0.275133 0.318021 2.00000000 :BAN00028: 28 0.299495 0.349525 2.00000000 :BAN00029: 29 0.324763 0.380431 2.00000000 :BAN00030: 30 0.359212 0.419400 2.00000000 :BAN00031: 31 0.365442 0.462310 2.00000000 :BAN00032: 32 0.393742 0.473470 2.00000000 :BAN00033: 33 0.409372 0.491917 1.95159958 :BAN00034: 34 0.427896 0.502787 1.81231258 :BAN00035: 35 0.444924 0.570448 0.17792629 :BAN00036: 36 0.445011 0.629876 0.05816156 :BAN00037: 37 0.531549 0.682343 0.00000000 :BAN00038: 38 0.532945 0.714395 0.00000000 :BAN00039: 39 0.672805 0.815716 0.00000000 :BAN00040: 40 0.725624 0.865138 0.00000000 :BAN00041: 41 0.808570 0.942587 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56793 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2011 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3092 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1249 0.3996 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548769 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594810.0216 0.0109 0.5278 1.0670 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0431 0.0003 -1.9996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2782 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581537 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845587 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2173 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2798 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2114 0.3386 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501201 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.224314745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316066545 Ry :2S 001: 2S -59.241589080 Ry :2PP001: 2P* -50.943658355 Ry :2P 001: 2P -50.026248020 Ry :3S 001: 3S -5.910945340 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.136 0.000 0.000 399.136 :1S 002: 1S -860.146779972 Ry :2S 002: 2S -108.279476661 Ry :2PP002: 2P* -96.635983656 Ry :2P 002: 2P -93.948705773 Ry :3S 002: 3S -13.037041298 Ry :3PP002: 3P* -9.126026337 Ry :3P 002: 3P -8.756996384 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953770226 Ry :2S 003: 2S -157.562830394 Ry :2PP003: 2P* -143.301277859 Ry :2P 003: 2P -138.273233677 Ry :3S 003: 3S -23.561045222 Ry :3PP003: 3P* -18.382259217 Ry :3P 003: 3P -17.611471326 Ry :3DD003: 3D* -8.524521837 Ry :3D 003: 3D -8.390017820 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955283 0.000000 14883.096829 14889.052111 :RTO002: 2 39.210170 0.000000 34991.543034 35030.753203 :RTO003: 3 135.875345 0.000000 59854.076412 59989.951756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3612542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0817889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455327 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138460 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040970 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007495 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013713 :DIS : CHARGE DISTANCE ( 0.0040970 for atom 1 spin 1) 0.0022128 :BIG check (qbig,qrms,qtot) 0.137D-02 0.191D-02 0.221D-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 13.06910 DISTAN 0.0002206 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0009113 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9961 Expected 0.0069 Next 0.0074 All 0.9964 :INFO : Bounds 0.548D-01 0.200D+00 0.135D+02 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.333 RED 0.996 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.548D-01 0.742D-02 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.266D-03 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.229D-02 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893436 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.745 0.000 0.000 -120.745 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.745 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.745000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46472E+00 :EFG001: EFG = 1.42879 *10**21 V / m**2 V20 TOT/SRF= 1.23737 -0.02783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71439 0.00000 0.00000 -0.71439 0.00000 0.00000 0.00000 -0.71439 0.00000 0.00000 -0.71439 0.00000 0.00000 0.00000 1.42879 0.00000 0.00000 1.42879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25407E+00 :EFG002: EFG = 0.60384 *10**21 V / m**2 V20 TOT/SRF= 0.52294 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30192 0.00000 0.00000 -0.30192 0.00000 0.00000 0.00000 -0.30192 0.00000 0.00000 -0.30192 0.00000 0.00000 0.00000 0.60384 0.00000 0.00000 0.60384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28186E+00 :EFG003: EFG = -2.49381 *10**21 V / m**2 V20 TOT/SRF= -2.15971 -0.03989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24691 0.00000 0.00000 1.24691 0.00000 0.00000 0.00000 1.24691 0.00000 0.00000 1.24691 0.00000 0.00000 0.00000 -2.49381 0.00000 0.00000 -2.49381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.812 0.000 0.000 -519.812 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065201E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065201E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9306603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9306603E-03 :DEN : DENSITY INTEGRALS = -8590.097590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37561 -0.37561 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07001 -0.37561 -0.69440 v5,v5c,v5x -1.07001 -0.37561 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219695 -3.4219695 -3.4163785 -3.4163785 -3.4144374 :EIG00006: -3.4132207 -2.0529953 -2.0436658 -2.0436658 -2.0436036 :EIG00011: -2.0436036 -2.0432224 -2.0430229 -2.0428520 -2.0426633 :EIG00016: -2.0421927 -2.0421594 -0.7346139 -0.7281525 -0.7281525 :EIG00021: -0.3702960 -0.2426152 0.1314413 0.2482353 0.2653277 :EIG00026: 0.2653277 0.3099362 0.3421626 0.3421626 0.4168751 :EIG00031: 0.4206624 0.4622331 0.4827609 0.4827609 0.5076465 :EIG00036: 0.6205207 0.6822037 0.6822037 0.7243891 0.7256275 :EIG00041: 0.8567231 0.8824577 0.8836664 0.9370829 0.9506041 :EIG00046: 0.9506041 1.1346004 1.2023980 1.2023980 1.2270685 :EIG00051: 1.2621505 1.2621505 1.4220882 1.4220882 1.4359646 :EIG00056: 1.4367131 1.4528021 1.5244913 1.5657299 1.8143434 :EIG00061: 1.8925659 1.9169692 1.9564102 1.9564102 1.9974599 :EIG00066: 1.9974599 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261776 0.298071 2.00000000 :BAN00027: 27 0.275139 0.318033 2.00000000 :BAN00028: 28 0.299501 0.349534 2.00000000 :BAN00029: 29 0.324774 0.380442 2.00000000 :BAN00030: 30 0.359221 0.419409 2.00000000 :BAN00031: 31 0.365450 0.462322 2.00000000 :BAN00032: 32 0.393750 0.473472 2.00000000 :BAN00033: 33 0.409382 0.491925 1.95136776 :BAN00034: 34 0.427904 0.502794 1.81253585 :BAN00035: 35 0.444931 0.570454 0.17792937 :BAN00036: 36 0.445021 0.629871 0.05816703 :BAN00037: 37 0.531559 0.682346 0.00000000 :BAN00038: 38 0.532955 0.714399 0.00000000 :BAN00039: 39 0.672811 0.815715 0.00000000 :BAN00040: 40 0.725628 0.865137 0.00000000 :BAN00041: 41 0.808570 0.942585 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97390 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56794 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2010 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3091 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1248 0.3996 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548350 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594810.0216 0.0109 0.5278 1.0671 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0430 0.0003 -1.9996 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2782 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581369 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845611 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2174 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2797 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2114 0.3387 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501333 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.223966410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316058590 Ry :2S 001: 2S -59.241579382 Ry :2PP001: 2P* -50.943648904 Ry :2P 001: 2P -50.026238546 Ry :3S 001: 3S -5.910933438 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.091 0.000 0.000 399.091 :1S 002: 1S -860.146773785 Ry :2S 002: 2S -108.279471058 Ry :2PP002: 2P* -96.635977958 Ry :2P 002: 2P -93.948700088 Ry :3S 002: 3S -13.037036708 Ry :3PP002: 3P* -9.126021759 Ry :3P 002: 3P -8.756991827 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953777606 Ry :2S 003: 2S -157.562838459 Ry :2PP003: 2P* -143.301285789 Ry :2P 003: 2P -138.273241629 Ry :3S 003: 3S -23.561054654 Ry :3PP003: 3P* -18.382268628 Ry :3P 003: 3P -17.611480764 Ry :3DD003: 3D* -8.524531207 Ry :3D 003: 3D -8.390027200 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955241 0.000000 14883.096796 14889.052037 :RTO002: 2 39.210123 0.000000 34991.543010 35030.753134 :RTO003: 3 135.875524 0.000000 59854.076424 59989.951948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3613526 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0817141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130792 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455572 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013483 :DIS : CHARGE DISTANCE ( 0.0040309 for atom 1 spin 1) 0.0021778 :BIG check (qbig,qrms,qtot) 0.134D-02 0.188D-02 0.218D-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 13.06910 DISTAN 0.0002170 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0008966 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9837 Expected 0.0074 Next 0.0077 All 0.9838 :INFO : Bounds 0.557D-01 0.200D+00 0.130D+02 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.470 RED 0.984 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.557D-01 0.771D-02 :DIRP : |BROYD|= 0.282D-04 |PRATT|= 0.274D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.742D-04 |PRATT|= 0.229D-02 ANGLE= 63.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138513 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893419 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.721 0.000 0.000 -120.721 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.721 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46473E+00 :EFG001: EFG = 1.42929 *10**21 V / m**2 V20 TOT/SRF= 1.23780 -0.02783 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71464 0.00000 0.00000 -0.71464 0.00000 0.00000 0.00000 -0.71464 0.00000 0.00000 -0.71464 0.00000 0.00000 0.00000 1.42929 0.00000 0.00000 1.42929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25407E+00 :EFG002: EFG = 0.60315 *10**21 V / m**2 V20 TOT/SRF= 0.52234 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30158 0.00000 0.00000 -0.30158 0.00000 0.00000 0.00000 -0.30158 0.00000 0.00000 -0.30158 0.00000 0.00000 0.00000 0.60315 0.00000 0.00000 0.60315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28185E+00 :EFG003: EFG = -2.49441 *10**21 V / m**2 V20 TOT/SRF= -2.16022 -0.03989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24720 0.00000 0.00000 1.24720 0.00000 0.00000 0.00000 1.24720 0.00000 0.00000 1.24720 0.00000 0.00000 0.00000 -2.49441 0.00000 0.00000 -2.49441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.799 0.000 0.000 -519.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9307652E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9307652E-03 :DEN : DENSITY INTEGRALS = -8590.097923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37562 -0.37562 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07002 -0.37562 -0.69440 v5,v5c,v5x -1.07002 -0.37562 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219617 -3.4219617 -3.4163706 -3.4163706 -3.4144306 :EIG00006: -3.4132139 -2.0530010 -2.0436631 -2.0436631 -2.0436009 :EIG00011: -2.0436009 -2.0432200 -2.0430204 -2.0428493 -2.0426606 :EIG00016: -2.0421903 -2.0421570 -0.7346186 -0.7281584 -0.7281584 :EIG00021: -0.3702939 -0.2426134 0.1314427 0.2482399 0.2653323 :EIG00026: 0.2653323 0.3099432 0.3421662 0.3421662 0.4168795 :EIG00031: 0.4206682 0.4622407 0.4827657 0.4827657 0.5076543 :EIG00036: 0.6205175 0.6822060 0.6822060 0.7243893 0.7256298 :EIG00041: 0.8567263 0.8824557 0.8836693 0.9370780 0.9506022 :EIG00046: 0.9506022 1.1346006 1.2023990 1.2023990 1.2270687 :EIG00051: 1.2621509 1.2621509 1.4220887 1.4220887 1.4359649 :EIG00056: 1.4367133 1.4528030 1.5244918 1.5657326 1.8143438 :EIG00061: 1.8925667 1.9169658 1.9564101 1.9564101 1.9974604 :EIG00066: 1.9974604 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261781 0.298073 2.00000000 :BAN00027: 27 0.275143 0.318040 2.00000000 :BAN00028: 28 0.299506 0.349540 2.00000000 :BAN00029: 29 0.324780 0.380448 2.00000000 :BAN00030: 30 0.359226 0.419415 2.00000000 :BAN00031: 31 0.365456 0.462330 2.00000000 :BAN00032: 32 0.393755 0.473474 2.00000000 :BAN00033: 33 0.409388 0.491930 1.95136220 :BAN00034: 34 0.427910 0.502798 1.81253598 :BAN00035: 35 0.444935 0.570457 0.17793120 :BAN00036: 36 0.445027 0.629869 0.05817062 :BAN00037: 37 0.531566 0.682349 0.00000000 :BAN00038: 38 0.532961 0.714402 0.00000000 :BAN00039: 39 0.672814 0.815715 0.00000000 :BAN00040: 40 0.725630 0.865137 0.00000000 :BAN00041: 41 0.808571 0.942583 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97391 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56795 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2009 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3091 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1248 0.3997 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548142 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594810.0216 0.0109 0.5278 1.0671 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0430 0.0003 -1.9997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2782 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581259 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845626 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2174 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2797 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2114 0.3387 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501368 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.223750105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316053070 Ry :2S 001: 2S -59.241572672 Ry :2PP001: 2P* -50.943642351 Ry :2P 001: 2P -50.026231979 Ry :3S 001: 3S -5.910925827 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.085 0.000 0.000 399.085 :1S 002: 1S -860.146769783 Ry :2S 002: 2S -108.279467456 Ry :2PP002: 2P* -96.635974284 Ry :2P 002: 2P -93.948696424 Ry :3S 002: 3S -13.037034037 Ry :3PP002: 3P* -9.126019100 Ry :3P 002: 3P -8.756989186 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953782047 Ry :2S 003: 2S -157.562843265 Ry :2PP003: 2P* -143.301290523 Ry :2P 003: 2P -138.273246375 Ry :3S 003: 3S -23.561060208 Ry :3PP003: 3P* -18.382274170 Ry :3P 003: 3P -17.611486322 Ry :3DD003: 3D* -8.524536726 Ry :3D 003: 3D -8.390032725 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955216 0.000000 14883.096793 14889.052009 :RTO002: 2 39.210104 0.000000 34991.542984 35030.753087 :RTO003: 3 135.875634 0.000000 59854.076413 59989.952047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3614143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0816665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138513 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039884 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013340 :DIS : CHARGE DISTANCE ( 0.0039884 for atom 1 spin 1) 0.0021548 :BIG check (qbig,qrms,qtot) 0.133D-02 0.186D-02 0.215D-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 13.06910 DISTAN 0.0002150 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0008870 :REDuction and DMIX in Broyd: 1.0957 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9899 Expected 0.0077 Next 0.0075 All 0.9893 :INFO : Bounds 0.563D-01 0.200D+00 0.133D+02 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 0.990 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.563D-01 0.754D-02 :DIRP : |BROYD|= 0.462D-04 |PRATT|= 0.283D-03 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.230D-02 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3719998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.714 0.000 0.000 -120.714 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.714 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46473E+00 :EFG001: EFG = 1.42916 *10**21 V / m**2 V20 TOT/SRF= 1.23769 -0.02782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71458 0.00000 0.00000 -0.71458 0.00000 0.00000 0.00000 -0.71458 0.00000 0.00000 -0.71458 0.00000 0.00000 0.00000 1.42916 0.00000 0.00000 1.42916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25407E+00 :EFG002: EFG = 0.60346 *10**21 V / m**2 V20 TOT/SRF= 0.52261 -0.00510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30173 0.00000 0.00000 -0.30173 0.00000 0.00000 0.00000 -0.30173 0.00000 0.00000 -0.30173 0.00000 0.00000 0.00000 0.60346 0.00000 0.00000 0.60346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28185E+00 :EFG003: EFG = -2.49382 *10**21 V / m**2 V20 TOT/SRF= -2.15971 -0.03990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24691 0.00000 0.00000 1.24691 0.00000 0.00000 0.00000 1.24691 0.00000 0.00000 1.24691 0.00000 0.00000 0.00000 -2.49382 0.00000 0.00000 -2.49382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.873 0.000 0.000 -519.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091480E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091480E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9307024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9307024E-03 :DEN : DENSITY INTEGRALS = -8590.098402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37563 -0.37563 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07002 -0.37563 -0.69440 v5,v5c,v5x -1.07002 -0.37563 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219508 -3.4219508 -3.4163597 -3.4163597 -3.4144206 :EIG00006: -3.4132039 -2.0530074 -2.0436606 -2.0436606 -2.0435984 :EIG00011: -2.0435984 -2.0432175 -2.0430180 -2.0428467 -2.0426580 :EIG00016: -2.0421879 -2.0421545 -0.7346240 -0.7281648 -0.7281648 :EIG00021: -0.3702921 -0.2426119 0.1314446 0.2482459 0.2653382 :EIG00026: 0.2653382 0.3099525 0.3421706 0.3421706 0.4168858 :EIG00031: 0.4206762 0.4622510 0.4827724 0.4827724 0.5076647 :EIG00036: 0.6205135 0.6822093 0.6822093 0.7243892 0.7256325 :EIG00041: 0.8567304 0.8824532 0.8836730 0.9370730 0.9506002 :EIG00046: 0.9506002 1.1346007 1.2024002 1.2024002 1.2270690 :EIG00051: 1.2621515 1.2621515 1.4220894 1.4220894 1.4359651 :EIG00056: 1.4367135 1.4528037 1.5244924 1.5657357 1.8143443 :EIG00061: 1.8925678 1.9169617 1.9564100 1.9564100 1.9974608 :EIG00066: 1.9974608 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261787 0.298077 2.00000000 :BAN00027: 27 0.275148 0.318049 2.00000000 :BAN00028: 28 0.299511 0.349547 2.00000000 :BAN00029: 29 0.324789 0.380458 2.00000000 :BAN00030: 30 0.359233 0.419423 2.00000000 :BAN00031: 31 0.365463 0.462340 2.00000000 :BAN00032: 32 0.393763 0.473476 2.00000000 :BAN00033: 33 0.409396 0.491936 1.95157754 :BAN00034: 34 0.427917 0.502803 1.81231280 :BAN00035: 35 0.444941 0.570462 0.17793354 :BAN00036: 36 0.445036 0.629865 0.05817612 :BAN00037: 37 0.531574 0.682352 0.00000000 :BAN00038: 38 0.532970 0.714405 0.00000000 :BAN00039: 39 0.672818 0.815715 0.00000000 :BAN00040: 40 0.725632 0.865137 0.00000000 :BAN00041: 41 0.808571 0.942581 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56795 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2009 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3091 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1247 0.3997 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548066 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594910.0216 0.0109 0.5278 1.0671 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0430 0.0003 -1.9997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2783 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581103 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845644 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2174 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2797 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2115 0.3387 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501280 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.223468471 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316044126 Ry :2S 001: 2S -59.241561904 Ry :2PP001: 2P* -50.943631801 Ry :2P 001: 2P -50.026221411 Ry :3S 001: 3S -5.910915049 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.144 0.000 0.000 399.144 :1S 002: 1S -860.146764558 Ry :2S 002: 2S -108.279462822 Ry :2PP002: 2P* -96.635969529 Ry :2P 002: 2P -93.948691684 Ry :3S 002: 3S -13.037031372 Ry :3PP002: 3P* -9.126016457 Ry :3P 002: 3P -8.756986583 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953787811 Ry :2S 003: 2S -157.562849235 Ry :2PP003: 2P* -143.301296459 Ry :2P 003: 2P -138.273252317 Ry :3S 003: 3S -23.561066589 Ry :3PP003: 3P* -18.382280547 Ry :3P 003: 3P -17.611492709 Ry :3DD003: 3D* -8.524543094 Ry :3D 003: 3D -8.390039096 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955187 0.000000 14883.096837 14889.052023 :RTO002: 2 39.210108 0.000000 34991.542919 35030.753027 :RTO003: 3 135.875775 0.000000 59854.076360 59989.952134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3614982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0815997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8131042 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3719998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013150 :DIS : CHARGE DISTANCE ( 0.0039272 for atom 1 spin 1) 0.0021200 :BIG check (qbig,qrms,qtot) 0.131D-02 0.183D-02 0.212D-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 13.06911 DISTAN 0.0002127 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0008728 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.9866 Expected 0.0075 Next 0.0078 All 0.9841 :INFO : Bounds 0.572D-01 0.200D+00 0.129D+02 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.785 RED 0.987 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.572D-01 0.777D-02 :DIRP : |BROYD|= 0.239D-04 |PRATT|= 0.295D-03 ANGLE= 93.0 DEGREES :DIRB : |BROYD|= 0.336D-04 |PRATT|= 0.230D-02 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3719997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.729 0.000 0.000 -120.729 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.729 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.729000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46473E+00 :EFG001: EFG = 1.42892 *10**21 V / m**2 V20 TOT/SRF= 1.23748 -0.02782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71446 0.00000 0.00000 -0.71446 0.00000 0.00000 0.00000 -0.71446 0.00000 0.00000 -0.71446 0.00000 0.00000 0.00000 1.42892 0.00000 0.00000 1.42892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25407E+00 :EFG002: EFG = 0.60386 *10**21 V / m**2 V20 TOT/SRF= 0.52296 -0.00510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30193 0.00000 0.00000 -0.30193 0.00000 0.00000 0.00000 -0.30193 0.00000 0.00000 -0.30193 0.00000 0.00000 0.00000 0.60386 0.00000 0.00000 0.60386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28185E+00 :EFG003: EFG = -2.49330 *10**21 V / m**2 V20 TOT/SRF= -2.15926 -0.03990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24665 0.00000 0.00000 1.24665 0.00000 0.00000 0.00000 1.24665 0.00000 0.00000 1.24665 0.00000 0.00000 0.00000 -2.49330 0.00000 0.00000 -2.49330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.898 0.000 0.000 -519.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9306329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9306329E-03 :DEN : DENSITY INTEGRALS = -8590.098486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37563 -0.37563 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07002 -0.37563 -0.69440 v5,v5c,v5x -1.07002 -0.37563 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219484 -3.4219484 -3.4163573 -3.4163573 -3.4144182 :EIG00006: -3.4132016 -2.0530084 -2.0436608 -2.0436608 -2.0435986 :EIG00011: -2.0435986 -2.0432177 -2.0430181 -2.0428470 -2.0426583 :EIG00016: -2.0421880 -2.0421547 -0.7346249 -0.7281658 -0.7281658 :EIG00021: -0.3702919 -0.2426118 0.1314449 0.2482471 0.2653394 :EIG00026: 0.2653394 0.3099545 0.3421714 0.3421714 0.4168872 :EIG00031: 0.4206780 0.4622532 0.4827738 0.4827738 0.5076670 :EIG00036: 0.6205127 0.6822100 0.6822100 0.7243890 0.7256329 :EIG00041: 0.8567312 0.8824526 0.8836737 0.9370723 0.9505999 :EIG00046: 0.9505999 1.1346007 1.2024004 1.2024004 1.2270689 :EIG00051: 1.2621516 1.2621516 1.4220896 1.4220896 1.4359650 :EIG00056: 1.4367135 1.4528037 1.5244926 1.5657363 1.8143444 :EIG00061: 1.8925680 1.9169609 1.9564100 1.9564100 1.9974610 :EIG00066: 1.9974610 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261788 0.298077 2.00000000 :BAN00027: 27 0.275149 0.318051 2.00000000 :BAN00028: 28 0.299512 0.349549 2.00000000 :BAN00029: 29 0.324791 0.380460 2.00000000 :BAN00030: 30 0.359234 0.419425 2.00000000 :BAN00031: 31 0.365465 0.462342 2.00000000 :BAN00032: 32 0.393764 0.473476 2.00000000 :BAN00033: 33 0.409398 0.491938 1.95157776 :BAN00034: 34 0.427919 0.502804 1.81231770 :BAN00035: 35 0.444942 0.570463 0.17793712 :BAN00036: 36 0.445038 0.629865 0.05817874 :BAN00037: 37 0.531576 0.682353 0.00000000 :BAN00038: 38 0.532972 0.714405 0.00000000 :BAN00039: 39 0.672819 0.815715 0.00000000 :BAN00040: 40 0.725633 0.865136 0.00000000 :BAN00041: 41 0.808571 0.942581 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56795 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2009 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3091 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1247 0.3997 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548093 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594910.0216 0.0109 0.5278 1.0671 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0430 0.0003 -1.9997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2783 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581049 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2174 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2797 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2115 0.3387 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501225 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.223420853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316041202 Ry :2S 001: 2S -59.241558849 Ry :2PP001: 2P* -50.943628757 Ry :2P 001: 2P -50.026218366 Ry :3S 001: 3S -5.910912585 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.166 0.000 0.000 399.166 :1S 002: 1S -860.146764868 Ry :2S 002: 2S -108.279463089 Ry :2PP002: 2P* -96.635969802 Ry :2P 002: 2P -93.948691957 Ry :3S 002: 3S -13.037031602 Ry :3PP002: 3P* -9.126016687 Ry :3P 002: 3P -8.756986812 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953788330 Ry :2S 003: 2S -157.562849862 Ry :2PP003: 2P* -143.301297068 Ry :2P 003: 2P -138.273252929 Ry :3S 003: 3S -23.561067436 Ry :3PP003: 3P* -18.382281392 Ry :3P 003: 3P -17.611493561 Ry :3DD003: 3D* -8.524543939 Ry :3D 003: 3D -8.390039943 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955181 0.000000 14883.096846 14889.052027 :RTO002: 2 39.210120 0.000000 34991.542913 35030.753033 :RTO003: 3 135.875801 0.000000 59854.076326 59989.952127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3615167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0815843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8131086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455939 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3719997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013107 :DIS : CHARGE DISTANCE ( 0.0039132 for atom 1 spin 1) 0.0021116 :BIG check (qbig,qrms,qtot) 0.130D-02 0.183D-02 0.211D-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 13.06912 DISTAN 0.0002123 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0008695 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9973 Expected 0.0078 Next 0.0077 All 0.9962 :INFO : Bounds 0.574D-01 0.200D+00 0.130D+02 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 4.971 RED 0.997 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.574D-01 0.772D-02 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.307D-03 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.318D-04 |PRATT|= 0.230D-02 ANGLE= 96.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3720016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765150 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.732 0.000 0.000 -120.732 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.732 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46473E+00 :EFG001: EFG = 1.42881 *10**21 V / m**2 V20 TOT/SRF= 1.23738 -0.02782 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71440 0.00000 0.00000 -0.71440 0.00000 0.00000 0.00000 -0.71440 0.00000 0.00000 -0.71440 0.00000 0.00000 0.00000 1.42881 0.00000 0.00000 1.42881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25407E+00 :EFG002: EFG = 0.60404 *10**21 V / m**2 V20 TOT/SRF= 0.52311 -0.00510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30202 0.00000 0.00000 -0.30202 0.00000 0.00000 0.00000 -0.30202 0.00000 0.00000 -0.30202 0.00000 0.00000 0.00000 0.60404 0.00000 0.00000 0.60404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28185E+00 :EFG003: EFG = -2.49305 *10**21 V / m**2 V20 TOT/SRF= -2.15905 -0.03990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.24653 0.00000 0.00000 1.24653 0.00000 0.00000 0.00000 1.24653 0.00000 0.00000 1.24653 0.00000 0.00000 0.00000 -2.49305 0.00000 0.00000 -2.49305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 519.888 0.000 0.000 -519.888 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091306E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4091306E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065292E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9305994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9305994E-03 :DEN : DENSITY INTEGRALS = -8590.098428 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37563 -0.37563 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01775 -1.01775 :VZERO:v0,v0c,v0x -1.07002 -0.37563 -0.69440 v5,v5c,v5x -1.07002 -0.37563 -0.69440 :VZERY:v0,v0c,v0x -1.78162 -1.01775 -0.76387 v5,v5c,v5x -1.78162 -1.01775 -0.76387 :VZERX:v0,v0c,v0x -0.72941 0.00000 -0.72941 v5,v5c,v5x -0.72941 0.00000 -0.72941 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4219486 -3.4219486 -3.4163575 -3.4163575 -3.4144183 :EIG00006: -3.4132016 -2.0530082 -2.0436619 -2.0436619 -2.0435997 :EIG00011: -2.0435997 -2.0432187 -2.0430191 -2.0428481 -2.0426594 :EIG00016: -2.0421891 -2.0421557 -0.7346248 -0.7281656 -0.7281656 :EIG00021: -0.3702920 -0.2426120 0.1314447 0.2482469 0.2653393 :EIG00026: 0.2653393 0.3099543 0.3421714 0.3421714 0.4168870 :EIG00031: 0.4206779 0.4622529 0.4827737 0.4827737 0.5076668 :EIG00036: 0.6205125 0.6822098 0.6822098 0.7243890 0.7256326 :EIG00041: 0.8567312 0.8824526 0.8836737 0.9370723 0.9506000 :EIG00046: 0.9506000 1.1346006 1.2024003 1.2024003 1.2270686 :EIG00051: 1.2621515 1.2621515 1.4220895 1.4220895 1.4359650 :EIG00056: 1.4367134 1.4528036 1.5244925 1.5657363 1.8143445 :EIG00061: 1.8925681 1.9169608 1.9564099 1.9564099 1.9974610 :EIG00066: 1.9974610 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.261788 0.298077 2.00000000 :BAN00027: 27 0.275149 0.318050 2.00000000 :BAN00028: 28 0.299512 0.349549 2.00000000 :BAN00029: 29 0.324791 0.380459 2.00000000 :BAN00030: 30 0.359234 0.419425 2.00000000 :BAN00031: 31 0.365465 0.462342 2.00000000 :BAN00032: 32 0.393764 0.473476 2.00000000 :BAN00033: 33 0.409398 0.491938 1.95157792 :BAN00034: 34 0.427919 0.502804 1.81231857 :BAN00035: 35 0.444942 0.570463 0.17793761 :BAN00036: 36 0.445038 0.629864 0.05817908 :BAN00037: 37 0.531576 0.682352 0.00000000 :BAN00038: 38 0.532972 0.714405 0.00000000 :BAN00039: 39 0.672819 0.815715 0.00000000 :BAN00040: 40 0.725633 0.865136 0.00000000 :BAN00041: 41 0.808571 0.942581 0.00000000 Energy to separate low and high energystates: 0.08144 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97392 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56795 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.082475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4486 6.2009 0.0286 2.1288 4.3198 0.0000 1.2679 1.2805 1.1757 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0921 -0.3212 6.0659 -3.3770 0.0762 -0.3091 0.0065 -0.5428 Q-s-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 0.2323 0.3828 0.2678 6.1247 0.3997 0.0221 0.3147 :VZZ001: EFG INSIDE SPHERE 1 = 1.548141 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.594910.0216 0.0109 0.5278 1.0671 0.0000 2.0056 2.0058 2.0044 4.0058 0.0000 Q-s-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 -0.2785 0.0125 -0.4620 9.9590 -2.0430 0.0003 -1.9997 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0842 0.2783 1.5823 0.2688 0.0626 0.3825 0.0106 0.4014 :VZZ002: EFG INSIDE SPHERE 2 = 0.581024 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845648 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6164 0.2174 0.0095 1.8743 3.7421 0.0000 0.0397 0.0483 0.0281 0.1013 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0481 5.5079 -0.7319 0.0059 -0.2797 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2714 0.2115 0.3387 0.0088 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.501208 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.223446388 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.316040324 Ry :2S 001: 2S -59.241558538 Ry :2PP001: 2P* -50.943628379 Ry :2P 001: 2P -50.026217994 Ry :3S 001: 3S -5.910912757 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.163 0.000 0.000 399.163 :1S 002: 1S -860.146767293 Ry :2S 002: 2S -108.279465210 Ry :2PP002: 2P* -96.635971986 Ry :2P 002: 2P -93.948694133 Ry :3S 002: 3S -13.037032731 Ry :3PP002: 3P* -9.126017806 Ry :3P 002: 3P -8.756987911 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.953787153 Ry :2S 003: 2S -157.562848879 Ry :2PP003: 2P* -143.301296051 Ry :2P 003: 2P -138.273251918 Ry :3S 003: 3S -23.561066843 Ry :3PP003: 3P* -18.382280796 Ry :3P 003: 3P -17.611492974 Ry :3DD003: 3D* -8.524543338 Ry :3D 003: 3D -8.390039346 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.955181 0.000000 14883.096833 14889.052014 :RTO002: 2 39.210128 0.000000 34991.542934 35030.753062 :RTO003: 3 135.875796 0.000000 59854.076301 59989.952097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3615156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0815845 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8131091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8455935 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3720016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0765150 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0013105 :DIS : CHARGE DISTANCE ( 0.0039142 for atom 1 spin 1) 0.0021118 :BIG check (qbig,qrms,qtot) 0.130D-02 0.183D-02 0.211D-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 13.06912 DISTAN 0.0002125 :CHARG: CLM CHARGE TOTAL 5.99871 DISTAN 0.0008696 :REDuction and DMIX in Broyd: 1.0958 0.2000 :INFO : Dynamic rescale 0.609D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 1.0004 Expected 0.0077 Next 0.1047 All 1.0002 :INFO : Bounds 0.574D-01 0.200D+00 0.955D+00 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 6.090 RED 1.000 PRED 0.008 NEXT 0.105 :INFO : DMIXM and Projections 0.574D-01 0.105D+00 :DIRP : |BROYD|= 0.431D-02 |PRATT|= 0.377D-03 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.784D-02 |PRATT|= 0.231D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3706262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140037 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8470030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.893388 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 120.725 0.000 0.000 -120.725 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -120.725 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -120.725000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46512E+00 :EFG001: EFG = 1.48618 *10**21 V / m**2 V20 TOT/SRF= 1.28707 -0.02758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74309 0.00000 0.00000 -0.74309 0.00000 0.00000 0.00000 -0.74309 0.00000 0.00000 -0.74309 0.00000 0.00000 0.00000 1.48618 0.00000 0.00000 1.48618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.51733 *10**21 V / m**2 V20 TOT/SRF= 0.44802 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25867 0.00000 0.00000 -0.25867 0.00000 0.00000 0.00000 -0.25867 0.00000 0.00000 -0.25867 0.00000 0.00000 0.00000 0.51733 0.00000 0.00000 0.51733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28136E+00 :EFG003: EFG = -2.57187 *10**21 V / m**2 V20 TOT/SRF= -2.22730 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28593 0.00000 0.00000 1.28593 0.00000 0.00000 0.00000 1.28593 0.00000 0.00000 1.28593 0.00000 0.00000 0.00000 -2.57187 0.00000 0.00000 -2.57187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.729 0.000 0.000 -516.729 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9437597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9437597E-03 :DEN : DENSITY INTEGRALS = -8590.125113 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37626 -0.37626 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07042 -0.37626 -0.69417 v5,v5c,v5x -1.07042 -0.37626 -0.69417 :VZERY:v0,v0c,v0x -1.78149 -1.01769 -0.76380 v5,v5c,v5x -1.78149 -1.01769 -0.76380 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4212360 -3.4212360 -3.4156431 -3.4156431 -3.4138010 :EIG00006: -3.4125839 -2.0535333 -2.0434504 -2.0434504 -2.0433881 :EIG00011: -2.0433881 -2.0430324 -2.0428328 -2.0426282 -2.0424386 :EIG00016: -2.0420032 -2.0419698 -0.7350459 -0.7287164 -0.7287164 :EIG00021: -0.3701042 -0.2424465 0.1315675 0.2486729 0.2657567 :EIG00026: 0.2657567 0.3105951 0.3425023 0.3425023 0.4172890 :EIG00031: 0.4212053 0.4629443 0.4832207 0.4832207 0.5083670 :EIG00036: 0.6202212 0.6824155 0.6824155 0.7244097 0.7258278 :EIG00041: 0.8570277 0.8822719 0.8839391 0.9366045 0.9504192 :EIG00046: 0.9504192 1.1346249 1.2024872 1.2024872 1.2270839 :EIG00051: 1.2621897 1.2621897 1.4221325 1.4221325 1.4359962 :EIG00056: 1.4367337 1.4528962 1.5245300 1.5659869 1.8143808 :EIG00061: 1.8926407 1.9166462 1.9563954 1.9563954 1.9975114 :EIG00066: 1.9975114 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262198 0.298327 2.00000000 :BAN00027: 27 0.275506 0.318680 2.00000000 :BAN00028: 28 0.299884 0.350064 2.00000000 :BAN00029: 29 0.325409 0.381077 2.00000000 :BAN00030: 30 0.359700 0.419965 2.00000000 :BAN00031: 31 0.365962 0.463034 2.00000000 :BAN00032: 32 0.394248 0.473595 2.00000000 :BAN00033: 33 0.409951 0.492395 1.95106392 :BAN00034: 34 0.428404 0.503163 1.81232115 :BAN00035: 35 0.445338 0.570776 0.17810648 :BAN00036: 36 0.445617 0.629612 0.05851375 :BAN00037: 37 0.532161 0.682557 0.00000000 :BAN00038: 38 0.533548 0.714639 0.00000000 :BAN00039: 39 0.673114 0.815697 0.00000000 :BAN00040: 40 0.725828 0.865111 0.00000000 :BAN00041: 41 0.808604 0.942428 0.00000000 Energy to separate low and high energystates: 0.08157 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97437 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56844 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3968 6.4486 6.1967 0.0286 2.1288 4.3198 0.0000 1.2672 1.2792 1.1751 2.4753 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3764 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3048 0.2326 0.3828 0.2682 6.1206 0.4002 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.530417 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595710.0216 0.0109 0.5281 1.0676 0.0000 2.0056 2.0058 2.0045 4.0058 0.0000 Q-s-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 -0.2784 0.0125 -0.4626 9.9590 -2.0428 0.0003 -2.0010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2787 1.5832 0.2691 0.0627 0.3831 0.0106 0.4019 :VZZ002: EFG INSIDE SPHERE 2 = 0.570493 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847008 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0015 5.6166 0.2184 0.0095 1.8744 3.7422 0.0000 0.0399 0.0485 0.0284 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0486 5.5081 -0.7324 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0470 0.2585 0.1085 0.2718 0.2124 0.3392 0.0089 0.3365 :VZZ003: EFG INSIDE SPHERE 3 = -2.506869 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.204434994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.57931425 = 26.2275479621 sum_i Sigma_oo(i)*n(i)/2= 82.2561684513 *n/2= 82.115345965 :EORB -0.666784422038 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315543399 Ry :2S 001: 2S -59.240967765 Ry :2PP001: 2P* -50.943050542 Ry :2P 001: 2P -50.025638980 Ry :3S 001: 3S -5.910224304 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.220 0.000 0.000 397.220 :1S 002: 1S -860.146488178 Ry :2S 002: 2S -108.279212133 Ry :2PP002: 2P* -96.635714679 Ry :2P 002: 2P -93.948437379 Ry :3S 002: 3S -13.036824673 Ry :3PP002: 3P* -9.125810262 Ry :3P 002: 3P -8.756781252 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954227898 Ry :2S 003: 2S -157.563316177 Ry :2PP003: 2P* -143.301758220 Ry :2P 003: 2P -138.273714930 Ry :3S 003: 3S -23.561583428 Ry :3PP003: 3P* -18.382796625 Ry :3P 003: 3P -17.612009776 Ry :3DD003: 3D* -8.525057778 Ry :3D 003: 3D -8.390554129 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.952834 0.000000 14883.095416 14889.048250 :RTO002: 2 39.208356 0.000000 34991.541806 35030.750161 :RTO003: 3 135.885699 0.000000 59854.077104 59989.962803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3671466 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3706262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140037 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8470030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000811 :DIS : CHARGE DISTANCE ( 0.0002696 for atom 1 spin 1) 0.0001660 :BIG check (qbig,qrms,qtot) 0.899D-04 0.132D-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 13.06922 DISTAN 0.0000642 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0000732 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.2219 Expected 0.1047 Next 0.9972 All 0.0940 :INFO : Bounds 0.115D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.362 RED 0.222 PRED 0.105 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.172D-03 |PRATT|= 0.175D-03 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.366D-03 |PRATT|= 0.378D-03 ANGLE= 4.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3706300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771862 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139990 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.892356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.509 0.000 0.000 -119.509 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.509 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.509000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46512E+00 :EFG001: EFG = 1.48464 *10**21 V / m**2 V20 TOT/SRF= 1.28573 -0.02758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74232 0.00000 0.00000 -0.74232 0.00000 0.00000 0.00000 -0.74232 0.00000 0.00000 -0.74232 0.00000 0.00000 0.00000 1.48464 0.00000 0.00000 1.48464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.52098 *10**21 V / m**2 V20 TOT/SRF= 0.45118 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26049 0.00000 0.00000 -0.26049 0.00000 0.00000 0.00000 -0.26049 0.00000 0.00000 -0.26049 0.00000 0.00000 0.00000 0.52098 0.00000 0.00000 0.52098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28136E+00 :EFG003: EFG = -2.57030 *10**21 V / m**2 V20 TOT/SRF= -2.22595 -0.04057 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28515 0.00000 0.00000 1.28515 0.00000 0.00000 0.00000 1.28515 0.00000 0.00000 1.28515 0.00000 0.00000 0.00000 -2.57030 0.00000 0.00000 -2.57030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.641 0.000 0.000 -516.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104178E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060662E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060662E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9436039E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9436039E-03 :DEN : DENSITY INTEGRALS = -8590.123345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37626 -0.37626 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07043 -0.37626 -0.69417 v5,v5c,v5x -1.07043 -0.37626 -0.69417 :VZERY:v0,v0c,v0x -1.78149 -1.01769 -0.76380 v5,v5c,v5x -1.78149 -1.01769 -0.76380 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4212350 -3.4212350 -3.4156421 -3.4156421 -3.4138002 :EIG00006: -3.4125832 -2.0535367 -2.0434640 -2.0434640 -2.0434017 :EIG00011: -2.0434017 -2.0430447 -2.0428451 -2.0426422 -2.0424527 :EIG00016: -2.0420156 -2.0419822 -0.7350485 -0.7287193 -0.7287193 :EIG00021: -0.3701048 -0.2424476 0.1315660 0.2486734 0.2657581 :EIG00026: 0.2657581 0.3105970 0.3425032 0.3425032 0.4172896 :EIG00031: 0.4212071 0.4629458 0.4832219 0.4832219 0.5083687 :EIG00036: 0.6202198 0.6824149 0.6824149 0.7244085 0.7258263 :EIG00041: 0.8570276 0.8822694 0.8839409 0.9366025 0.9504185 :EIG00046: 0.9504185 1.1346258 1.2024866 1.2024866 1.2270814 :EIG00051: 1.2621889 1.2621889 1.4221324 1.4221324 1.4359964 :EIG00056: 1.4367330 1.4528948 1.5245316 1.5659871 1.8143799 :EIG00061: 1.8926395 1.9166442 1.9563950 1.9563950 1.9975116 :EIG00066: 1.9975116 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262199 0.298327 2.00000000 :BAN00027: 27 0.275508 0.318682 2.00000000 :BAN00028: 28 0.299884 0.350065 2.00000000 :BAN00029: 29 0.325411 0.381078 2.00000000 :BAN00030: 30 0.359701 0.419966 2.00000000 :BAN00031: 31 0.365964 0.463036 2.00000000 :BAN00032: 32 0.394249 0.473594 2.00000000 :BAN00033: 33 0.409952 0.492396 1.95105839 :BAN00034: 34 0.428405 0.503163 1.81231584 :BAN00035: 35 0.445339 0.570776 0.17810176 :BAN00036: 36 0.445618 0.629610 0.05851508 :BAN00037: 37 0.532162 0.682557 0.00000000 :BAN00038: 38 0.533549 0.714638 0.00000000 :BAN00039: 39 0.673114 0.815696 0.00000000 :BAN00040: 40 0.725826 0.865110 0.00000000 :BAN00041: 41 0.808603 0.942427 0.00000000 Energy to separate low and high energystates: 0.08157 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97437 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3967 6.4482 6.2007 0.0286 2.1286 4.3196 0.0000 1.2691 1.2787 1.1749 2.4780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3764 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2680 6.1247 0.4002 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.426508 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814261 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595310.0215 0.0109 0.5281 1.0672 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2784 0.0125 -0.4626 9.9590 -2.0429 0.0003 -2.0010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2777 1.5828 0.2689 0.0625 0.3829 0.0106 0.4020 :VZZ002: EFG INSIDE SPHERE 2 = 0.541615 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845999 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2176 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0486 5.5081 -0.7324 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2715 0.2117 0.3384 0.0088 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.536422 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.206710285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315564923 Ry :2S 001: 2S -59.240978583 Ry :2PP001: 2P* -50.943062775 Ry :2P 001: 2P -50.025651087 Ry :3S 001: 3S -5.910223577 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.173 0.000 0.000 397.173 :1S 002: 1S -860.146519531 Ry :2S 002: 2S -108.279239046 Ry :2PP002: 2P* -96.635742461 Ry :2P 002: 2P -93.948465047 Ry :3S 002: 3S -13.036838821 Ry :3PP002: 3P* -9.125824273 Ry :3P 002: 3P -8.756795011 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954255454 Ry :2S 003: 2S -157.563338599 Ry :2PP003: 2P* -143.301781662 Ry :2P 003: 2P -138.273738202 Ry :3S 003: 3S -23.561594628 Ry :3PP003: 3P* -18.382807972 Ry :3P 003: 3P -17.612020881 Ry :3DD003: 3D* -8.525069415 Ry :3D 003: 3D -8.390565680 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950433 0.000000 14883.095984 14889.046417 :RTO002: 2 39.207473 0.000000 34991.542161 35030.749633 :RTO003: 3 135.877531 0.000000 59854.077273 59989.954804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3621241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0807620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8459445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3706300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771862 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139990 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008229 :DIS : CHARGE DISTANCE ( 0.0029058 for atom 1 spin 1) 0.0015267 :BIG check (qbig,qrms,qtot) 0.969D-03 0.134D-02 0.153D-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 13.06924 DISTAN 0.0001585 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006504 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 6.5214 Expected 0.9972 Next 0.1237 All 7.9584 :INFO : Bounds 0.501D-01 0.200D+00 0.809D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 5.360 RED 6.521 PRED 0.997 NEXT 0.124 :INFO : DMIXM and Projections 0.501D-01 0.124D+00 :DIRP : |BROYD|= 0.132D-03 |PRATT|= 0.216D-03 ANGLE= 136.9 DEGREES :DIRB : |BROYD|= 0.373D-03 |PRATT|= 0.150D-02 ANGLE= 113.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3706756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139978 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8470151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913357 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.468 0.000 0.000 -119.468 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.468 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.468000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46510E+00 :EFG001: EFG = 1.48465 *10**21 V / m**2 V20 TOT/SRF= 1.28575 -0.02759 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74233 0.00000 0.00000 -0.74233 0.00000 0.00000 0.00000 -0.74233 0.00000 0.00000 -0.74233 0.00000 0.00000 0.00000 1.48465 0.00000 0.00000 1.48465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.52068 *10**21 V / m**2 V20 TOT/SRF= 0.45092 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26034 0.00000 0.00000 -0.26034 0.00000 0.00000 0.00000 -0.26034 0.00000 0.00000 -0.26034 0.00000 0.00000 0.00000 0.52068 0.00000 0.00000 0.52068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28137E+00 :EFG003: EFG = -2.57003 *10**21 V / m**2 V20 TOT/SRF= -2.22571 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28501 0.00000 0.00000 1.28501 0.00000 0.00000 0.00000 1.28501 0.00000 0.00000 1.28501 0.00000 0.00000 0.00000 -2.57003 0.00000 0.00000 -2.57003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.684 0.000 0.000 -516.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9434517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9434517E-03 :DEN : DENSITY INTEGRALS = -8590.123118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37624 -0.37624 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07041 -0.37624 -0.69417 v5,v5c,v5x -1.07041 -0.37624 -0.69417 :VZERY:v0,v0c,v0x -1.78149 -1.01769 -0.76380 v5,v5c,v5x -1.78149 -1.01769 -0.76380 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4212656 -3.4212656 -3.4156728 -3.4156728 -3.4138288 :EIG00006: -3.4126118 -2.0535145 -2.0434641 -2.0434641 -2.0434018 :EIG00011: -2.0434018 -2.0430448 -2.0428453 -2.0426423 -2.0424528 :EIG00016: -2.0420156 -2.0419823 -0.7350304 -0.7286967 -0.7286967 :EIG00021: -0.3701113 -0.2424528 0.1315616 0.2486559 0.2657398 :EIG00026: 0.2657398 0.3105696 0.3424893 0.3424893 0.4172715 :EIG00031: 0.4211830 0.4629163 0.4832022 0.4832022 0.5083386 :EIG00036: 0.6202325 0.6824062 0.6824062 0.7244088 0.7258193 :EIG00041: 0.8570156 0.8822781 0.8839288 0.9366209 0.9504256 :EIG00046: 0.9504256 1.1346244 1.2024834 1.2024834 1.2270821 :EIG00051: 1.2621878 1.2621878 1.4221305 1.4221305 1.4359954 :EIG00056: 1.4367327 1.4528924 1.5245290 1.5659772 1.8143788 :EIG00061: 1.8926371 1.9166578 1.9563958 1.9563958 1.9975096 :EIG00066: 1.9975096 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262181 0.298317 2.00000000 :BAN00027: 27 0.275492 0.318655 2.00000000 :BAN00028: 28 0.299868 0.350043 2.00000000 :BAN00029: 29 0.325384 0.381052 2.00000000 :BAN00030: 30 0.359681 0.419942 2.00000000 :BAN00031: 31 0.365941 0.463006 2.00000000 :BAN00032: 32 0.394228 0.473590 2.00000000 :BAN00033: 33 0.409928 0.492376 1.95108292 :BAN00034: 34 0.428384 0.503148 1.81232142 :BAN00035: 35 0.445322 0.570762 0.17809689 :BAN00036: 36 0.445592 0.629621 0.05849878 :BAN00037: 37 0.532137 0.682548 0.00000000 :BAN00038: 38 0.533524 0.714629 0.00000000 :BAN00039: 39 0.673102 0.815697 0.00000000 :BAN00040: 40 0.725819 0.865112 0.00000000 :BAN00041: 41 0.808602 0.942433 0.00000000 Energy to separate low and high energystates: 0.08156 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97435 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56812 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081850 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3967 6.4482 6.2009 0.0286 2.1286 4.3196 0.0000 1.2692 1.2787 1.1750 2.4780 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3764 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2680 6.1248 0.4002 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.426616 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814215 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595310.0215 0.0109 0.5281 1.0672 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2784 0.0125 -0.4626 9.9590 -2.0429 0.0003 -2.0009 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2777 1.5828 0.2689 0.0625 0.3829 0.0106 0.4020 :VZZ002: EFG INSIDE SPHERE 2 = 0.542261 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.845941 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2176 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0486 5.5081 -0.7324 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2580 0.1084 0.2715 0.2116 0.3384 0.0088 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.536455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.207360964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315576486 Ry :2S 001: 2S -59.241000395 Ry :2PP001: 2P* -50.943083245 Ry :2P 001: 2P -50.025671676 Ry :3S 001: 3S -5.910253865 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.177 0.000 0.000 397.177 :1S 002: 1S -860.146513587 Ry :2S 002: 2S -108.279234437 Ry :2PP002: 2P* -96.635737572 Ry :2P 002: 2P -93.948460194 Ry :3S 002: 3S -13.036838632 Ry :3PP002: 3P* -9.125824128 Ry :3P 002: 3P -8.756794953 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954223486 Ry :2S 003: 2S -157.563308427 Ry :2PP003: 2P* -143.301751120 Ry :2P 003: 2P -138.273707721 Ry :3S 003: 3S -23.561568654 Ry :3PP003: 3P* -18.382781944 Ry :3P 003: 3P -17.611994943 Ry :3DD003: 3D* -8.525043276 Ry :3D 003: 3D -8.390539573 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950545 0.000000 14883.095660 14889.046205 :RTO002: 2 39.207449 0.000000 34991.542051 35030.749500 :RTO003: 3 135.877066 0.000000 59854.077240 59989.954306 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3618798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0809593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8458871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3706756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139978 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8470151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008788 :DIS : CHARGE DISTANCE ( 0.0030829 for atom 1 spin 1) 0.0016253 :BIG check (qbig,qrms,qtot) 0.103D-02 0.143D-02 0.163D-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 13.06921 DISTAN 0.0001672 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006891 :REDuction and DMIX in Broyd: 1.0968 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0573 Expected 0.1237 Next 0.0560 All 1.0595 :INFO : Bounds 0.473D-01 0.200D+00 0.179D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 5.360 RED 1.057 PRED 0.124 NEXT 0.056 :INFO : DMIXM and Projections 0.473D-01 0.560D-01 :DIRP : |BROYD|= 0.134D-02 |PRATT|= 0.215D-03 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.247D-02 |PRATT|= 0.150D-02 ANGLE= 73.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3706568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139660 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469535 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.507 0.000 0.000 -119.507 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.507 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46514E+00 :EFG001: EFG = 1.46629 *10**21 V / m**2 V20 TOT/SRF= 1.26984 -0.02758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73314 0.00000 0.00000 -0.73314 0.00000 0.00000 0.00000 -0.73314 0.00000 0.00000 -0.73314 0.00000 0.00000 0.00000 1.46629 0.00000 0.00000 1.46629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.54998 *10**21 V / m**2 V20 TOT/SRF= 0.47630 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27499 0.00000 0.00000 -0.27499 0.00000 0.00000 0.00000 -0.27499 0.00000 0.00000 -0.27499 0.00000 0.00000 0.00000 0.54998 0.00000 0.00000 0.54998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28135E+00 :EFG003: EFG = -2.54972 *10**21 V / m**2 V20 TOT/SRF= -2.20812 -0.04054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27486 0.00000 0.00000 1.27486 0.00000 0.00000 0.00000 1.27486 0.00000 0.00000 1.27486 0.00000 0.00000 0.00000 -2.54972 0.00000 0.00000 -2.54972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 517.111 0.000 0.000 -517.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098603E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098603E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9410470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9410470E-03 :DEN : DENSITY INTEGRALS = -8590.116699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37627 -0.37627 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01768 -1.01768 :VZERO:v0,v0c,v0x -1.07048 -0.37627 -0.69421 v5,v5c,v5x -1.07048 -0.37627 -0.69421 :VZERY:v0,v0c,v0x -1.78150 -1.01768 -0.76382 v5,v5c,v5x -1.78150 -1.01768 -0.76382 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211994 -3.4211994 -3.4156065 -3.4156065 -3.4137493 :EIG00006: -3.4125322 -2.0535636 -2.0435269 -2.0435269 -2.0434646 :EIG00011: -2.0434646 -2.0430991 -2.0428996 -2.0427079 -2.0425183 :EIG00016: -2.0420705 -2.0420371 -0.7350722 -0.7287420 -0.7287420 :EIG00021: -0.3701066 -0.2424530 0.1315645 0.2486887 0.2657838 :EIG00026: 0.2657838 0.3106288 0.3425194 0.3425194 0.4173193 :EIG00031: 0.4212484 0.4629788 0.4832508 0.4832508 0.5084037 :EIG00036: 0.6202028 0.6824251 0.6824251 0.7244001 0.7258249 :EIG00041: 0.8570362 0.8822511 0.8839625 0.9365892 0.9504134 :EIG00046: 0.9504134 1.1346312 1.2024871 1.2024871 1.2270700 :EIG00051: 1.2621867 1.2621867 1.4221348 1.4221348 1.4359965 :EIG00056: 1.4367295 1.4528874 1.5245420 1.5659939 1.8143773 :EIG00061: 1.8926369 1.9166264 1.9563926 1.9563926 1.9975131 :EIG00066: 1.9975131 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262225 0.298338 2.00000000 :BAN00027: 27 0.275529 0.318714 2.00000000 :BAN00028: 28 0.299902 0.350094 2.00000000 :BAN00029: 29 0.325443 0.381113 2.00000000 :BAN00030: 30 0.359731 0.420007 2.00000000 :BAN00031: 31 0.365996 0.463069 2.00000000 :BAN00032: 32 0.394277 0.473594 2.00000000 :BAN00033: 33 0.409989 0.492425 1.95102299 :BAN00034: 34 0.428438 0.503185 1.81229397 :BAN00035: 35 0.445355 0.570790 0.17811271 :BAN00036: 36 0.445657 0.629596 0.05855756 :BAN00037: 37 0.532197 0.682567 0.00000000 :BAN00038: 38 0.533583 0.714640 0.00000000 :BAN00039: 39 0.673128 0.815693 0.00000000 :BAN00040: 40 0.725825 0.865105 0.00000000 :BAN00041: 41 0.808602 0.942420 0.00000000 Energy to separate low and high energystates: 0.08156 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97439 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56817 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.2004 0.0286 2.1286 4.3196 0.0000 1.2690 1.2787 1.1749 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3763 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2680 6.1244 0.4002 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.432190 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595410.0215 0.0109 0.5281 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2784 0.0125 -0.4626 9.9590 -2.0429 0.0003 -2.0010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5829 0.2689 0.0625 0.3829 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.539472 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846070 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2177 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7324 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2715 0.2117 0.3384 0.0088 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534446 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.207080279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315633751 Ry :2S 001: 2S -59.240985431 Ry :2PP001: 2P* -50.943077558 Ry :2P 001: 2P -50.025665173 Ry :3S 001: 3S -5.910182378 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.631 0.000 0.000 397.631 :1S 002: 1S -860.146655897 Ry :2S 002: 2S -108.279355887 Ry :2PP002: 2P* -96.635863035 Ry :2P 002: 2P -93.948585133 Ry :3S 002: 3S -13.036902951 Ry :3PP002: 3P* -9.125887854 Ry :3P 002: 3P -8.756857553 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954398086 Ry :2S 003: 2S -157.563456422 Ry :2PP003: 2P* -143.301904476 Ry :2P 003: 2P -138.273860190 Ry :3S 003: 3S -23.561658549 Ry :3PP003: 3P* -18.382872627 Ry :3P 003: 3P -17.612084406 Ry :3DD003: 3D* -8.525135518 Ry :3D 003: 3D -8.390631378 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950214 0.000000 14883.099344 14889.049558 :RTO002: 2 39.208157 0.000000 34991.543482 35030.751639 :RTO003: 3 135.878483 0.000000 59854.077397 59989.955880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3624529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0804433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8460153 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3706568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139660 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469535 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003758 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007452 :DIS : CHARGE DISTANCE ( 0.0025951 for atom 1 spin 1) 0.0013374 :BIG check (qbig,qrms,qtot) 0.865D-03 0.120D-02 0.134D-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 13.06948 DISTAN 0.0001409 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0005828 :REDuction and DMIX in Broyd: 1.0973 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.8440 Expected 0.0560 Next 0.0601 All 0.8456 :INFO : Bounds 0.560D-01 0.200D+00 0.166D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 5.360 RED 0.844 PRED 0.056 NEXT 0.060 :INFO : DMIXM and Projections 0.560D-01 0.601D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.214D-03 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.281D-03 |PRATT|= 0.150D-02 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3706309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.480 0.000 0.000 -119.480 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.480 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.480000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46514E+00 :EFG001: EFG = 1.46474 *10**21 V / m**2 V20 TOT/SRF= 1.26850 -0.02758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73237 0.00000 0.00000 -0.73237 0.00000 0.00000 0.00000 -0.73237 0.00000 0.00000 -0.73237 0.00000 0.00000 0.00000 1.46474 0.00000 0.00000 1.46474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.55103 *10**21 V / m**2 V20 TOT/SRF= 0.47721 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27552 0.00000 0.00000 -0.27552 0.00000 0.00000 0.00000 -0.27552 0.00000 0.00000 -0.27552 0.00000 0.00000 0.00000 0.55103 0.00000 0.00000 0.55103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28134E+00 :EFG003: EFG = -2.54960 *10**21 V / m**2 V20 TOT/SRF= -2.20802 -0.04055 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27480 0.00000 0.00000 1.27480 0.00000 0.00000 0.00000 1.27480 0.00000 0.00000 1.27480 0.00000 0.00000 0.00000 -2.54960 0.00000 0.00000 -2.54960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 517.063 0.000 0.000 -517.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9411137E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9411137E-03 :DEN : DENSITY INTEGRALS = -8590.116847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37628 -0.37628 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01768 -1.01768 :VZERO:v0,v0c,v0x -1.07049 -0.37628 -0.69421 v5,v5c,v5x -1.07049 -0.37628 -0.69421 :VZERY:v0,v0c,v0x -1.78150 -1.01768 -0.76382 v5,v5c,v5x -1.78150 -1.01768 -0.76382 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211896 -3.4211896 -3.4155967 -3.4155967 -3.4137361 :EIG00006: -3.4125190 -2.0535732 -2.0435230 -2.0435230 -2.0434607 :EIG00011: -2.0434607 -2.0430949 -2.0428953 -2.0427041 -2.0425145 :EIG00016: -2.0420662 -2.0420329 -0.7350799 -0.7287518 -0.7287518 :EIG00021: -0.3701029 -0.2424494 0.1315665 0.2486947 0.2657919 :EIG00026: 0.2657919 0.3106378 0.3425258 0.3425258 0.4173274 :EIG00031: 0.4212592 0.4629881 0.4832590 0.4832590 0.5084132 :EIG00036: 0.6201977 0.6824293 0.6824293 0.7244003 0.7258281 :EIG00041: 0.8570403 0.8822471 0.8839685 0.9365812 0.9504102 :EIG00046: 0.9504102 1.1346328 1.2024888 1.2024888 1.2270698 :EIG00051: 1.2621873 1.2621873 1.4221354 1.4221354 1.4359977 :EIG00056: 1.4367296 1.4528889 1.5245435 1.5659979 1.8143774 :EIG00061: 1.8926374 1.9166208 1.9563922 1.9563922 1.9975141 :EIG00066: 1.9975141 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262233 0.298343 2.00000000 :BAN00027: 27 0.275536 0.318723 2.00000000 :BAN00028: 28 0.299908 0.350102 2.00000000 :BAN00029: 29 0.325452 0.381123 2.00000000 :BAN00030: 30 0.359739 0.420018 2.00000000 :BAN00031: 31 0.366005 0.463078 2.00000000 :BAN00032: 32 0.394286 0.473595 2.00000000 :BAN00033: 33 0.409999 0.492433 1.95101738 :BAN00034: 34 0.428447 0.503192 1.81229312 :BAN00035: 35 0.445361 0.570796 0.17812235 :BAN00036: 36 0.445668 0.629592 0.05856714 :BAN00037: 37 0.532207 0.682571 0.00000000 :BAN00038: 38 0.533593 0.714643 0.00000000 :BAN00039: 39 0.673134 0.815692 0.00000000 :BAN00040: 40 0.725828 0.865104 0.00000000 :BAN00041: 41 0.808603 0.942417 0.00000000 Energy to separate low and high energystates: 0.08157 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97440 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56818 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.2003 0.0286 2.1286 4.3196 0.0000 1.2690 1.2787 1.1749 2.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3763 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2680 6.1243 0.4002 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.433503 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595410.0215 0.0109 0.5282 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2784 0.0125 -0.4626 9.9590 -2.0429 0.0003 -2.0010 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5829 0.2689 0.0625 0.3829 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.539270 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2177 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0281 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7324 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2716 0.2118 0.3384 0.0088 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534403 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.206752492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315638604 Ry :2S 001: 2S -59.240982234 Ry :2PP001: 2P* -50.943075412 Ry :2P 001: 2P -50.025662933 Ry :3S 001: 3S -5.910171358 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.612 0.000 0.000 397.612 :1S 002: 1S -860.146652030 Ry :2S 002: 2S -108.279352167 Ry :2PP002: 2P* -96.635859307 Ry :2P 002: 2P -93.948581406 Ry :3S 002: 3S -13.036898887 Ry :3PP002: 3P* -9.125883791 Ry :3P 002: 3P -8.756853482 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954414274 Ry :2S 003: 2S -157.563471279 Ry :2PP003: 2P* -143.301919605 Ry :2P 003: 2P -138.273875275 Ry :3S 003: 3S -23.561670387 Ry :3PP003: 3P* -18.382884506 Ry :3P 003: 3P -17.612096221 Ry :3DD003: 3D* -8.525147481 Ry :3D 003: 3D -8.390643318 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950166 0.000000 14883.099686 14889.049852 :RTO002: 2 39.208107 0.000000 34991.543466 35030.751573 :RTO003: 3 135.878687 0.000000 59854.077360 59989.956047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3625488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0803716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8460397 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3706309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003691 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0007220 :DIS : CHARGE DISTANCE ( 0.0025289 for atom 1 spin 1) 0.0013036 :BIG check (qbig,qrms,qtot) 0.843D-03 0.117D-02 0.130D-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 13.06950 DISTAN 0.0001372 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0005687 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9751 Expected 0.0601 Next 0.0244 All 0.9758 :INFO : Bounds 0.574D-01 0.200D+00 0.410D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 5.361 RED 0.975 PRED 0.060 NEXT 0.024 :INFO : DMIXM and Projections 0.574D-01 0.244D-01 :DIRP : |BROYD|= 0.585D-03 |PRATT|= 0.214D-03 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.150D-02 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3704337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772989 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140236 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913265 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.451 0.000 0.000 -119.451 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.451 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.451000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46518E+00 :EFG001: EFG = 1.45817 *10**21 V / m**2 V20 TOT/SRF= 1.26281 -0.02758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72908 0.00000 0.00000 -0.72908 0.00000 0.00000 0.00000 -0.72908 0.00000 0.00000 -0.72908 0.00000 0.00000 0.00000 1.45817 0.00000 0.00000 1.45817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.54894 *10**21 V / m**2 V20 TOT/SRF= 0.47540 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27447 0.00000 0.00000 -0.27447 0.00000 0.00000 0.00000 -0.27447 0.00000 0.00000 -0.27447 0.00000 0.00000 0.00000 0.54894 0.00000 0.00000 0.54894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28129E+00 :EFG003: EFG = -2.55536 *10**21 V / m**2 V20 TOT/SRF= -2.21300 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27768 0.00000 0.00000 1.27768 0.00000 0.00000 0.00000 1.27768 0.00000 0.00000 1.27768 0.00000 0.00000 0.00000 -2.55536 0.00000 0.00000 -2.55536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.664 0.000 0.000 -516.664 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4099593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4099593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9424082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9424082E-03 :DEN : DENSITY INTEGRALS = -8590.120897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37635 -0.37635 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07053 -0.37635 -0.69419 v5,v5c,v5x -1.07053 -0.37635 -0.69419 :VZERY:v0,v0c,v0x -1.78148 -1.01767 -0.76381 v5,v5c,v5x -1.78148 -1.01767 -0.76381 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211376 -3.4211376 -3.4155446 -3.4155446 -3.4136585 :EIG00006: -3.4124414 -2.0536278 -2.0434663 -2.0434663 -2.0434040 :EIG00011: -2.0434040 -2.0430386 -2.0428390 -2.0426472 -2.0424575 :EIG00016: -2.0420101 -2.0419767 -0.7351233 -0.7288096 -0.7288096 :EIG00021: -0.3700752 -0.2424216 0.1315817 0.2487287 0.2658393 :EIG00026: 0.2658393 0.3106855 0.3425651 0.3425651 0.4173752 :EIG00031: 0.4213212 0.4630366 0.4833060 0.4833060 0.5084623 :EIG00036: 0.6201689 0.6824560 0.6824560 0.7244052 0.7258511 :EIG00041: 0.8570642 0.8822274 0.8840028 0.9365324 0.9503907 :EIG00046: 0.9503907 1.1346424 1.2025009 1.2025009 1.2270733 :EIG00051: 1.2621934 1.2621934 1.4221390 1.4221390 1.4360060 :EIG00056: 1.4367318 1.4529030 1.5245503 1.5660217 1.8143791 :EIG00061: 1.8926413 1.9165896 1.9563906 1.9563906 1.9975209 :EIG00066: 1.9975209 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262280 0.298371 2.00000000 :BAN00027: 27 0.275577 0.318771 2.00000000 :BAN00028: 28 0.299945 0.350148 2.00000000 :BAN00029: 29 0.325500 0.381174 2.00000000 :BAN00030: 30 0.359785 0.420080 2.00000000 :BAN00031: 31 0.366057 0.463127 2.00000000 :BAN00032: 32 0.394333 0.473605 2.00000000 :BAN00033: 33 0.410055 0.492481 1.95097887 :BAN00034: 34 0.428499 0.503237 1.81224507 :BAN00035: 35 0.445393 0.570827 0.17816496 :BAN00036: 36 0.445726 0.629567 0.05861110 :BAN00037: 37 0.532258 0.682598 0.00000000 :BAN00038: 38 0.533644 0.714668 0.00000000 :BAN00039: 39 0.673167 0.815688 0.00000000 :BAN00040: 40 0.725851 0.865101 0.00000000 :BAN00041: 41 0.808608 0.942403 0.00000000 Energy to separate low and high energystates: 0.08158 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97445 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080890 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.2000 0.0286 2.1286 4.3196 0.0000 1.2689 1.2787 1.1750 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3762 0.0760 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2681 6.1239 0.4003 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.442855 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595510.0215 0.0109 0.5282 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0125 -0.4627 9.9590 -2.0429 0.0003 -2.0012 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5830 0.2690 0.0625 0.3830 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.538839 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846236 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2178 0.0095 1.8744 3.7422 0.0000 0.0398 0.0484 0.0281 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7325 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1084 0.2716 0.2119 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534701 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.204201041 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315652454 Ry :2S 001: 2S -59.240959941 Ry :2PP001: 2P* -50.943057861 Ry :2P 001: 2P -50.025644958 Ry :3S 001: 3S -5.910110515 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.387 0.000 0.000 397.387 :1S 002: 1S -860.146561820 Ry :2S 002: 2S -108.279271921 Ry :2PP002: 2P* -96.635777300 Ry :2P 002: 2P -93.948499635 Ry :3S 002: 3S -13.036840201 Ry :3PP002: 3P* -9.125825356 Ry :3P 002: 3P -8.756795464 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954466372 Ry :2S 003: 2S -157.563524266 Ry :2PP003: 2P* -143.301972463 Ry :2P 003: 2P -138.273928156 Ry :3S 003: 3S -23.561724455 Ry :3PP003: 3P* -18.382938567 Ry :3P 003: 3P -17.612150309 Ry :3DD003: 3D* -8.525201557 Ry :3D 003: 3D -8.390697405 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949923 0.000000 14883.101012 14889.050935 :RTO002: 2 39.207440 0.000000 34991.542704 35030.750144 :RTO003: 3 135.879708 0.000000 59854.076830 59989.956538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3630929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0799993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3704337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772989 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140236 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003742 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005878 :DIS : CHARGE DISTANCE ( 0.0021857 for atom 1 spin 1) 0.0011415 :BIG check (qbig,qrms,qtot) 0.729D-03 0.101D-02 0.114D-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 13.06962 DISTAN 0.0001165 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0004958 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.8603 Expected 0.0244 Next 0.0293 All 0.8714 :INFO : Bounds 0.658D-01 0.200D+00 0.341D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 5.368 RED 0.860 PRED 0.024 NEXT 0.029 :INFO : DMIXM and Projections 0.658D-01 0.293D-01 :DIRP : |BROYD|= 0.744D-04 |PRATT|= 0.209D-03 ANGLE= 70.9 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.150D-02 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3704207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0773063 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.277 0.000 0.000 -119.277 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.277 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.277000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46518E+00 :EFG001: EFG = 1.45689 *10**21 V / m**2 V20 TOT/SRF= 1.26170 -0.02757 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72844 0.00000 0.00000 -0.72844 0.00000 0.00000 0.00000 -0.72844 0.00000 0.00000 -0.72844 0.00000 0.00000 0.00000 1.45689 0.00000 0.00000 1.45689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.54959 *10**21 V / m**2 V20 TOT/SRF= 0.47595 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27479 0.00000 0.00000 -0.27479 0.00000 0.00000 0.00000 -0.27479 0.00000 0.00000 -0.27479 0.00000 0.00000 0.00000 0.54959 0.00000 0.00000 0.54959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28128E+00 :EFG003: EFG = -2.55452 *10**21 V / m**2 V20 TOT/SRF= -2.21228 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27726 0.00000 0.00000 1.27726 0.00000 0.00000 0.00000 1.27726 0.00000 0.00000 1.27726 0.00000 0.00000 0.00000 -2.55452 0.00000 0.00000 -2.55452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.785 0.000 0.000 -516.785 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4099514E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4099514E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061534E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9423173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9423173E-03 :DEN : DENSITY INTEGRALS = -8590.121448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37635 -0.37635 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07054 -0.37635 -0.69419 v5,v5c,v5x -1.07054 -0.37635 -0.69419 :VZERY:v0,v0c,v0x -1.78148 -1.01767 -0.76381 v5,v5c,v5x -1.78148 -1.01767 -0.76381 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211293 -3.4211293 -3.4155363 -3.4155363 -3.4136471 :EIG00006: -3.4124299 -2.0536314 -2.0434641 -2.0434641 -2.0434018 :EIG00011: -2.0434018 -2.0430364 -2.0428368 -2.0426450 -2.0424553 :EIG00016: -2.0420079 -2.0419745 -0.7351264 -0.7288134 -0.7288134 :EIG00021: -0.3700738 -0.2424204 0.1315836 0.2487330 0.2658447 :EIG00026: 0.2658447 0.3106921 0.3425689 0.3425689 0.4173819 :EIG00031: 0.4213295 0.4630439 0.4833122 0.4833122 0.5084698 :EIG00036: 0.6201660 0.6824594 0.6824594 0.7244051 0.7258534 :EIG00041: 0.8570671 0.8822259 0.8840064 0.9365292 0.9503895 :EIG00046: 0.9503895 1.1346430 1.2025020 1.2025020 1.2270740 :EIG00051: 1.2621939 1.2621939 1.4221398 1.4221398 1.4360060 :EIG00056: 1.4367320 1.4529038 1.5245511 1.5660240 1.8143794 :EIG00061: 1.8926422 1.9165871 1.9563906 1.9563906 1.9975215 :EIG00066: 1.9975215 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262285 0.298374 2.00000000 :BAN00027: 27 0.275582 0.318778 2.00000000 :BAN00028: 28 0.299950 0.350154 2.00000000 :BAN00029: 29 0.325506 0.381181 2.00000000 :BAN00030: 30 0.359791 0.420088 2.00000000 :BAN00031: 31 0.366064 0.463134 2.00000000 :BAN00032: 32 0.394340 0.473607 2.00000000 :BAN00033: 33 0.410063 0.492487 1.95097337 :BAN00034: 34 0.428506 0.503242 1.81223959 :BAN00035: 35 0.445397 0.570831 0.17816923 :BAN00036: 36 0.445734 0.629565 0.05861781 :BAN00037: 37 0.532266 0.682601 0.00000000 :BAN00038: 38 0.533651 0.714671 0.00000000 :BAN00039: 39 0.673171 0.815688 0.00000000 :BAN00040: 40 0.725853 0.865101 0.00000000 :BAN00041: 41 0.808609 0.942402 0.00000000 Energy to separate low and high energystates: 0.08158 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97445 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080832 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.1999 0.0286 2.1286 4.3196 0.0000 1.2689 1.2787 1.1750 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3762 0.0760 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2681 6.1239 0.4003 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.443986 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814434 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595510.0215 0.0109 0.5282 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0125 -0.4627 9.9590 -2.0429 0.0003 -2.0012 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5830 0.2690 0.0625 0.3830 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.538776 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2178 0.0095 1.8744 3.7422 0.0000 0.0398 0.0484 0.0281 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7325 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1084 0.2716 0.2119 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534577 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.203941634 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315645558 Ry :2S 001: 2S -59.240950573 Ry :2PP001: 2P* -50.943048785 Ry :2P 001: 2P -50.025635857 Ry :3S 001: 3S -5.910100904 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.478 0.000 0.000 397.478 :1S 002: 1S -860.146557440 Ry :2S 002: 2S -108.279268124 Ry :2PP002: 2P* -96.635773392 Ry :2P 002: 2P -93.948495742 Ry :3S 002: 3S -13.036837905 Ry :3PP002: 3P* -9.125823073 Ry :3P 002: 3P -8.756793210 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954465053 Ry :2S 003: 2S -157.563523902 Ry :2PP003: 2P* -143.301971925 Ry :2P 003: 2P -138.273927648 Ry :3S 003: 3S -23.561726116 Ry :3PP003: 3P* -18.382940206 Ry :3P 003: 3P -17.612151999 Ry :3DD003: 3D* -8.525203166 Ry :3D 003: 3D -8.390699031 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949900 0.000000 14883.101105 14889.051006 :RTO002: 2 39.207439 0.000000 34991.542641 35030.750079 :RTO003: 3 135.879786 0.000000 59854.076657 59989.956443 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3631672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0799414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3704207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0773063 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005720 :DIS : CHARGE DISTANCE ( 0.0021294 for atom 1 spin 1) 0.0011109 :BIG check (qbig,qrms,qtot) 0.710D-03 0.983D-03 0.111D-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 13.06964 DISTAN 0.0001141 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0004828 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9766 Expected 0.0293 Next 0.0292 All 0.9739 :INFO : Bounds 0.676D-01 0.200D+00 0.343D+01 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 5.375 RED 0.977 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.676D-01 0.292D-01 :DIRP : |BROYD|= 0.836D-04 |PRATT|= 0.210D-03 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.150D-02 ANGLE= 116.2 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3704369 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469219 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.307 0.000 0.000 -119.307 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.307 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.307000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46517E+00 :EFG001: EFG = 1.45839 *10**21 V / m**2 V20 TOT/SRF= 1.26300 -0.02758 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72919 0.00000 0.00000 -0.72919 0.00000 0.00000 0.00000 -0.72919 0.00000 0.00000 -0.72919 0.00000 0.00000 0.00000 1.45839 0.00000 0.00000 1.45839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.54891 *10**21 V / m**2 V20 TOT/SRF= 0.47537 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27446 0.00000 0.00000 -0.27446 0.00000 0.00000 0.00000 -0.27446 0.00000 0.00000 -0.27446 0.00000 0.00000 0.00000 0.54891 0.00000 0.00000 0.54891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28129E+00 :EFG003: EFG = -2.55540 *10**21 V / m**2 V20 TOT/SRF= -2.21304 -0.04063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27770 0.00000 0.00000 1.27770 0.00000 0.00000 0.00000 1.27770 0.00000 0.00000 1.27770 0.00000 0.00000 0.00000 -2.55540 0.00000 0.00000 -2.55540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.665 0.000 0.000 -516.665 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4099578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4099578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061521E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061521E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9424086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9424086E-03 :DEN : DENSITY INTEGRALS = -8590.120833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37635 -0.37635 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07053 -0.37635 -0.69419 v5,v5c,v5x -1.07053 -0.37635 -0.69419 :VZERY:v0,v0c,v0x -1.78148 -1.01767 -0.76381 v5,v5c,v5x -1.78148 -1.01767 -0.76381 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211394 -3.4211394 -3.4155464 -3.4155464 -3.4136610 :EIG00006: -3.4124438 -2.0536266 -2.0434666 -2.0434666 -2.0434043 :EIG00011: -2.0434043 -2.0430388 -2.0428393 -2.0426475 -2.0424578 :EIG00016: -2.0420104 -2.0419770 -0.7351224 -0.7288084 -0.7288084 :EIG00021: -0.3700756 -0.2424219 0.1315814 0.2487278 0.2658381 :EIG00026: 0.2658381 0.3106840 0.3425641 0.3425641 0.4173738 :EIG00031: 0.4213194 0.4630350 0.4833046 0.4833046 0.5084607 :EIG00036: 0.6201697 0.6824553 0.6824553 0.7244052 0.7258506 :EIG00041: 0.8570635 0.8822278 0.8840019 0.9365334 0.9503910 :EIG00046: 0.9503910 1.1346422 1.2025007 1.2025007 1.2270734 :EIG00051: 1.2621933 1.2621933 1.4221389 1.4221389 1.4360059 :EIG00056: 1.4367318 1.4529027 1.5245502 1.5660212 1.8143790 :EIG00061: 1.8926411 1.9165904 1.9563907 1.9563907 1.9975207 :EIG00066: 1.9975207 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262278 0.298371 2.00000000 :BAN00027: 27 0.275576 0.318769 2.00000000 :BAN00028: 28 0.299944 0.350147 2.00000000 :BAN00029: 29 0.325498 0.381173 2.00000000 :BAN00030: 30 0.359783 0.420078 2.00000000 :BAN00031: 31 0.366055 0.463125 2.00000000 :BAN00032: 32 0.394332 0.473605 2.00000000 :BAN00033: 33 0.410053 0.492480 1.95098026 :BAN00034: 34 0.428498 0.503235 1.81224619 :BAN00035: 35 0.445392 0.570826 0.17816397 :BAN00036: 36 0.445724 0.629568 0.05860958 :BAN00037: 37 0.532257 0.682597 0.00000000 :BAN00038: 38 0.533642 0.714668 0.00000000 :BAN00039: 39 0.673167 0.815688 0.00000000 :BAN00040: 40 0.725851 0.865101 0.00000000 :BAN00041: 41 0.808608 0.942403 0.00000000 Energy to separate low and high energystates: 0.08158 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97444 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.2000 0.0286 2.1286 4.3196 0.0000 1.2689 1.2787 1.1750 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3762 0.0760 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2681 6.1240 0.4003 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.442593 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814418 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595510.0215 0.0109 0.5282 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0125 -0.4627 9.9590 -2.0429 0.0003 -2.0011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5830 0.2690 0.0625 0.3830 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.538866 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846232 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2178 0.0095 1.8744 3.7422 0.0000 0.0398 0.0484 0.0281 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7325 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1084 0.2716 0.2119 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534706 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.204251591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315653701 Ry :2S 001: 2S -59.240961705 Ry :2PP001: 2P* -50.943059560 Ry :2P 001: 2P -50.025646663 Ry :3S 001: 3S -5.910112538 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.385 0.000 0.000 397.385 :1S 002: 1S -860.146562115 Ry :2S 002: 2S -108.279272201 Ry :2PP002: 2P* -96.635777581 Ry :2P 002: 2P -93.948499916 Ry :3S 002: 3S -13.036840495 Ry :3PP002: 3P* -9.125825649 Ry :3P 002: 3P -8.756795759 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954465130 Ry :2S 003: 2S -157.563523029 Ry :2PP003: 2P* -143.301971224 Ry :2P 003: 2P -138.273926918 Ry :3S 003: 3S -23.561723250 Ry :3PP003: 3P* -18.382937361 Ry :3P 003: 3P -17.612149104 Ry :3DD003: 3D* -8.525200349 Ry :3D 003: 3D -8.390696197 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.949930 0.000000 14883.100995 14889.050925 :RTO002: 2 39.207441 0.000000 34991.542705 35030.750147 :RTO003: 3 135.879682 0.000000 59854.076840 59989.956522 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3630765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0800122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136085 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3704369 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005912 :DIS : CHARGE DISTANCE ( 0.0021975 for atom 1 spin 1) 0.0011479 :BIG check (qbig,qrms,qtot) 0.732D-03 0.101D-02 0.115D-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 13.06962 DISTAN 0.0001170 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0004985 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0290 Expected 0.0292 Next 0.0245 All 1.0323 :INFO : Bounds 0.655D-01 0.200D+00 0.408D+01 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 5.384 RED 1.029 PRED 0.029 NEXT 0.025 :INFO : DMIXM and Projections 0.655D-01 0.245D-01 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.209D-03 ANGLE= 135.7 DEGREES :DIRB : |BROYD|= 0.593D-03 |PRATT|= 0.150D-02 ANGLE= 114.9 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3705299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140092 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469353 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913180 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.280 0.000 0.000 -119.280 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.280 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.280000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46515E+00 :EFG001: EFG = 1.46252 *10**21 V / m**2 V20 TOT/SRF= 1.26658 -0.02760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73126 0.00000 0.00000 -0.73126 0.00000 0.00000 0.00000 -0.73126 0.00000 0.00000 -0.73126 0.00000 0.00000 0.00000 1.46252 0.00000 0.00000 1.46252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.55143 *10**21 V / m**2 V20 TOT/SRF= 0.47755 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27572 0.00000 0.00000 -0.27572 0.00000 0.00000 0.00000 -0.27572 0.00000 0.00000 -0.27572 0.00000 0.00000 0.00000 0.55143 0.00000 0.00000 0.55143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28132E+00 :EFG003: EFG = -2.55359 *10**21 V / m**2 V20 TOT/SRF= -2.21148 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27680 0.00000 0.00000 1.27680 0.00000 0.00000 0.00000 1.27680 0.00000 0.00000 1.27680 0.00000 0.00000 0.00000 -2.55359 0.00000 0.00000 -2.55359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.950 0.000 0.000 -516.950 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9420075E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9420075E-03 :DEN : DENSITY INTEGRALS = -8590.119146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37631 -0.37631 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07050 -0.37631 -0.69420 v5,v5c,v5x -1.07050 -0.37631 -0.69420 :VZERY:v0,v0c,v0x -1.78149 -1.01767 -0.76382 v5,v5c,v5x -1.78149 -1.01767 -0.76382 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211805 -3.4211805 -3.4155876 -3.4155876 -3.4137219 :EIG00006: -3.4125049 -2.0535952 -2.0434783 -2.0434783 -2.0434160 :EIG00011: -2.0434160 -2.0430496 -2.0428500 -2.0426595 -2.0424698 :EIG00016: -2.0420211 -2.0419877 -0.7350971 -0.7287755 -0.7287755 :EIG00021: -0.3700878 -0.2424325 0.1315728 0.2487040 0.2658065 :EIG00026: 0.2658065 0.3106482 0.3425401 0.3425401 0.4173387 :EIG00031: 0.4212738 0.4629979 0.4832703 0.4832703 0.5084229 :EIG00036: 0.6201894 0.6824392 0.6824392 0.7244037 0.7258398 :EIG00041: 0.8570459 0.8822391 0.8839800 0.9365620 0.9504017 :EIG00046: 0.9504017 1.1346377 1.2024954 1.2024954 1.2270737 :EIG00051: 1.2621911 1.2621911 1.4221359 1.4221359 1.4360043 :EIG00056: 1.4367313 1.4528943 1.5245479 1.5660061 1.8143743 :EIG00061: 1.8926353 1.9166106 1.9563921 1.9563921 1.9975160 :EIG00066: 1.9975160 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262247 0.298355 2.00000000 :BAN00027: 27 0.275549 0.318733 2.00000000 :BAN00028: 28 0.299919 0.350113 2.00000000 :BAN00029: 29 0.325462 0.381134 2.00000000 :BAN00030: 30 0.359749 0.420032 2.00000000 :BAN00031: 31 0.366017 0.463088 2.00000000 :BAN00032: 32 0.394298 0.473598 2.00000000 :BAN00033: 33 0.410011 0.492445 1.95101460 :BAN00034: 34 0.428459 0.503206 1.81227641 :BAN00035: 35 0.445370 0.570805 0.17813713 :BAN00036: 36 0.445680 0.629584 0.05857186 :BAN00037: 37 0.532218 0.682581 0.00000000 :BAN00038: 38 0.533603 0.714654 0.00000000 :BAN00039: 39 0.673146 0.815687 0.00000000 :BAN00040: 40 0.725840 0.865104 0.00000000 :BAN00041: 41 0.808606 0.942412 0.00000000 Energy to separate low and high energystates: 0.08157 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97441 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56819 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.2003 0.0286 2.1286 4.3196 0.0000 1.2690 1.2787 1.1749 2.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3763 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2680 6.1242 0.4002 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.435420 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595410.0215 0.0109 0.5281 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0125 -0.4626 9.9590 -2.0429 0.0003 -2.0011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5829 0.2690 0.0625 0.3830 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.539467 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2177 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0281 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7324 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2716 0.2118 0.3385 0.0088 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534482 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.205554345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315685806 Ry :2S 001: 2S -59.241003679 Ry :2PP001: 2P* -50.943100279 Ry :2P 001: 2P -50.025687493 Ry :3S 001: 3S -5.910160988 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.506 0.000 0.000 397.506 :1S 002: 1S -860.146575260 Ry :2S 002: 2S -108.279284338 Ry :2PP002: 2P* -96.635789853 Ry :2P 002: 2P -93.948512170 Ry :3S 002: 3S -13.036852046 Ry :3PP002: 3P* -9.125837194 Ry :3P 002: 3P -8.756807293 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954430220 Ry :2S 003: 2S -157.563488327 Ry :2PP003: 2P* -143.301936472 Ry :2P 003: 2P -138.273892175 Ry :3S 003: 3S -23.561689582 Ry :3PP003: 3P* -18.382903687 Ry :3P 003: 3P -17.612115461 Ry :3DD003: 3D* -8.525166659 Ry :3D 003: 3D -8.390662518 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950096 0.000000 14883.100804 14889.050899 :RTO002: 2 39.207555 0.000000 34991.542728 35030.750283 :RTO003: 3 135.879014 0.000000 59854.076860 59989.955874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3626750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0803224 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8460862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3705299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140092 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469353 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006729 :DIS : CHARGE DISTANCE ( 0.0024753 for atom 1 spin 1) 0.0012942 :BIG check (qbig,qrms,qtot) 0.825D-03 0.114D-02 0.129D-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 13.06956 DISTAN 0.0001304 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0005620 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.540D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.1213 Expected 0.0245 Next 0.0227 All 1.1272 :INFO : Bounds 0.581D-01 0.200D+00 0.440D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 5.396 RED 1.121 PRED 0.025 NEXT 0.023 :INFO : DMIXM and Projections 0.581D-01 0.227D-01 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.207D-03 ANGLE= 80.3 DEGREES :DIRB : |BROYD|= 0.690D-04 |PRATT|= 0.150D-02 ANGLE= 68.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3705245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772619 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913254 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.444 0.000 0.000 -119.444 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.444 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46515E+00 :EFG001: EFG = 1.46197 *10**21 V / m**2 V20 TOT/SRF= 1.26610 -0.02760 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73098 0.00000 0.00000 -0.73098 0.00000 0.00000 0.00000 -0.73098 0.00000 0.00000 -0.73098 0.00000 0.00000 0.00000 1.46197 0.00000 0.00000 1.46197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.55196 *10**21 V / m**2 V20 TOT/SRF= 0.47802 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27598 0.00000 0.00000 -0.27598 0.00000 0.00000 0.00000 -0.27598 0.00000 0.00000 -0.27598 0.00000 0.00000 0.00000 0.55196 0.00000 0.00000 0.55196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28131E+00 :EFG003: EFG = -2.55303 *10**21 V / m**2 V20 TOT/SRF= -2.21099 -0.04059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.27651 0.00000 0.00000 1.27651 0.00000 0.00000 0.00000 1.27651 0.00000 0.00000 1.27651 0.00000 0.00000 0.00000 -2.55303 0.00000 0.00000 -2.55303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.974 0.000 0.000 -516.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9419483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9419483E-03 :DEN : DENSITY INTEGRALS = -8590.119418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37631 -0.37631 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07051 -0.37631 -0.69420 v5,v5c,v5x -1.07051 -0.37631 -0.69420 :VZERY:v0,v0c,v0x -1.78149 -1.01767 -0.76382 v5,v5c,v5x -1.78149 -1.01767 -0.76382 :VZERX:v0,v0c,v0x -0.72937 0.00000 -0.72937 v5,v5c,v5x -0.72937 0.00000 -0.72937 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4225 E(BOTTOM)= -3.460 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4211758 -3.4211758 -3.4155828 -3.4155828 -3.4137166 :EIG00006: -3.4124995 -2.0535981 -2.0434766 -2.0434766 -2.0434143 :EIG00011: -2.0434143 -2.0430478 -2.0428482 -2.0426577 -2.0424681 :EIG00016: -2.0420193 -2.0419859 -0.7350996 -0.7287785 -0.7287785 :EIG00021: -0.3700867 -0.2424316 0.1315737 0.2487066 0.2658095 :EIG00026: 0.2658095 0.3106523 0.3425424 0.3425424 0.4173420 :EIG00031: 0.4212780 0.4630023 0.4832736 0.4832736 0.5084274 :EIG00036: 0.6201875 0.6824410 0.6824410 0.7244037 0.7258411 :EIG00041: 0.8570477 0.8822379 0.8839820 0.9365596 0.9504008 :EIG00046: 0.9504008 1.1346380 1.2024960 1.2024960 1.2270738 :EIG00051: 1.2621914 1.2621914 1.4221362 1.4221362 1.4360045 :EIG00056: 1.4367314 1.4528947 1.5245483 1.5660076 1.8143745 :EIG00061: 1.8926358 1.9166086 1.9563921 1.9563921 1.9975164 :EIG00066: 1.9975164 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262250 0.298356 2.00000000 :BAN00027: 27 0.275552 0.318737 2.00000000 :BAN00028: 28 0.299921 0.350116 2.00000000 :BAN00029: 29 0.325466 0.381138 2.00000000 :BAN00030: 30 0.359752 0.420037 2.00000000 :BAN00031: 31 0.366021 0.463093 2.00000000 :BAN00032: 32 0.394301 0.473599 2.00000000 :BAN00033: 33 0.410015 0.492448 1.95100931 :BAN00034: 34 0.428463 0.503209 1.81226993 :BAN00035: 35 0.445372 0.570807 0.17813572 :BAN00036: 36 0.445685 0.629582 0.05857377 :BAN00037: 37 0.532222 0.682583 0.00000000 :BAN00038: 38 0.533608 0.714656 0.00000000 :BAN00039: 39 0.673148 0.815687 0.00000000 :BAN00040: 40 0.725841 0.865104 0.00000000 :BAN00041: 41 0.808606 0.942411 0.00000000 Energy to separate low and high energystates: 0.08157 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97441 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56819 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.2003 0.0286 2.1286 4.3196 0.0000 1.2690 1.2787 1.1749 2.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0920 -0.3210 6.0658 -3.3763 0.0761 -0.3090 0.0065 -0.5427 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3047 0.2325 0.3824 0.2680 6.1242 0.4002 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.435702 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595410.0215 0.0109 0.5281 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0125 -0.4626 9.9590 -2.0429 0.0003 -2.0011 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0840 0.2778 1.5829 0.2690 0.0625 0.3830 0.0106 0.4021 :VZZ002: EFG INSIDE SPHERE 2 = 0.539392 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6165 0.2177 0.0095 1.8744 3.7422 0.0000 0.0398 0.0483 0.0281 0.1015 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0487 5.5081 -0.7325 0.0059 -0.2796 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2716 0.2118 0.3385 0.0088 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.534417 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.205407213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315682412 Ry :2S 001: 2S -59.240998973 Ry :2PP001: 2P* -50.943095732 Ry :2P 001: 2P -50.025682932 Ry :3S 001: 3S -5.910155922 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.529 0.000 0.000 397.529 :1S 002: 1S -860.146571860 Ry :2S 002: 2S -108.279281330 Ry :2PP002: 2P* -96.635786768 Ry :2P 002: 2P -93.948509096 Ry :3S 002: 3S -13.036850189 Ry :3PP002: 3P* -9.125835350 Ry :3P 002: 3P -8.756805472 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954432153 Ry :2S 003: 2S -157.563490466 Ry :2PP003: 2P* -143.301938577 Ry :2P 003: 2P -138.273894286 Ry :3S 003: 3S -23.561692136 Ry :3PP003: 3P* -18.382906237 Ry :3P 003: 3P -17.612118023 Ry :3DD003: 3D* -8.525169205 Ry :3D 003: 3D -8.390665068 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.950081 0.000000 14883.100869 14889.050950 :RTO002: 2 39.207550 0.000000 34991.542684 35030.750234 :RTO003: 3 135.879077 0.000000 59854.076793 59989.955870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3627155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0802911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8460950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3705245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772619 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006634 :DIS : CHARGE DISTANCE ( 0.0024463 for atom 1 spin 1) 0.0012781 :BIG check (qbig,qrms,qtot) 0.815D-03 0.113D-02 0.128D-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 13.06957 DISTAN 0.0001294 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0005555 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.615D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9902 Expected 0.0227 Next 0.0413 All 0.9884 :INFO : Bounds 0.588D-01 0.200D+00 0.242D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 6.153 RED 0.990 PRED 0.023 NEXT 0.041 :INFO : DMIXM and Projections 0.588D-01 0.413D-01 :DIRP : |BROYD|= 0.234D-02 |PRATT|= 0.237D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.558D-02 |PRATT|= 0.151D-02 ANGLE= 65.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3696624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468329 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913247 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.445 0.000 0.000 -119.445 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.445 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.445000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46535E+00 :EFG001: EFG = 1.43157 *10**21 V / m**2 V20 TOT/SRF= 1.23978 -0.02744 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71579 0.00000 0.00000 -0.71579 0.00000 0.00000 0.00000 -0.71579 0.00000 0.00000 -0.71579 0.00000 0.00000 0.00000 1.43157 0.00000 0.00000 1.43157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.52184 *10**21 V / m**2 V20 TOT/SRF= 0.45193 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26092 0.00000 0.00000 -0.26092 0.00000 0.00000 0.00000 -0.26092 0.00000 0.00000 -0.26092 0.00000 0.00000 0.00000 0.52184 0.00000 0.00000 0.52184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28107E+00 :EFG003: EFG = -2.57757 *10**21 V / m**2 V20 TOT/SRF= -2.23224 -0.04096 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28879 0.00000 0.00000 1.28879 0.00000 0.00000 0.00000 1.28879 0.00000 0.00000 1.28879 0.00000 0.00000 0.00000 -2.57757 0.00000 0.00000 -2.57757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.167 0.000 0.000 -515.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9466237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9466237E-03 :DEN : DENSITY INTEGRALS = -8590.133400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37665 -0.37665 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07075 -0.37665 -0.69410 v5,v5c,v5x -1.07075 -0.37665 -0.69410 :VZERY:v0,v0c,v0x -1.78139 -1.01762 -0.76377 v5,v5c,v5x -1.78139 -1.01762 -0.76377 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208228 -3.4208228 -3.4152320 -3.4152320 -3.4131942 :EIG00006: -3.4119774 -2.0538608 -2.0433864 -2.0433864 -2.0433240 :EIG00011: -2.0433240 -2.0429685 -2.0427689 -2.0425645 -2.0423745 :EIG00016: -2.0419398 -2.0419064 -0.7353089 -0.7290560 -0.7290560 :EIG00021: -0.3699849 -0.2423432 0.1316499 0.2489097 0.2660793 :EIG00026: 0.2660793 0.3109584 0.3427457 0.3427457 0.4176458 :EIG00031: 0.4216697 0.4633214 0.4835682 0.4835682 0.5087525 :EIG00036: 0.6200245 0.6825802 0.6825802 0.7244156 0.7259361 :EIG00041: 0.8571970 0.8821468 0.8841690 0.9363163 0.9503099 :EIG00046: 0.9503099 1.1346774 1.2025417 1.2025417 1.2270773 :EIG00051: 1.2622097 1.2622097 1.4221630 1.4221630 1.4360167 :EIG00056: 1.4367366 1.4529664 1.5245688 1.5661347 1.8144115 :EIG00061: 1.8926844 1.9164424 1.9563789 1.9563789 1.9975552 :EIG00066: 1.9975552 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262515 0.298493 2.00000000 :BAN00027: 27 0.275779 0.319046 2.00000000 :BAN00028: 28 0.300143 0.350410 2.00000000 :BAN00029: 29 0.325774 0.381470 2.00000000 :BAN00030: 30 0.360046 0.420429 2.00000000 :BAN00031: 31 0.366348 0.463412 2.00000000 :BAN00032: 32 0.394597 0.473658 2.00000000 :BAN00033: 33 0.410378 0.492747 1.95072138 :BAN00034: 34 0.428794 0.503463 1.81200993 :BAN00035: 35 0.445564 0.570992 0.17837019 :BAN00036: 36 0.446064 0.629448 0.05889850 :BAN00037: 37 0.532559 0.682722 0.00000000 :BAN00038: 38 0.533941 0.714771 0.00000000 :BAN00039: 39 0.673328 0.815694 0.00000000 :BAN00040: 40 0.725936 0.865082 0.00000000 :BAN00041: 41 0.808627 0.942338 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97469 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56849 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3966 6.4482 6.1977 0.0286 2.1286 4.3196 0.0000 1.2681 1.2786 1.1750 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3046 0.2327 0.3824 0.2682 6.1217 0.4006 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.496993 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595910.0216 0.0109 0.5283 1.0676 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4629 9.9590 -2.0428 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0839 0.2780 1.5835 0.2691 0.0626 0.3833 0.0106 0.4024 :VZZ002: EFG INSIDE SPHERE 2 = 0.534836 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0282 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0490 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2583 0.1085 0.2718 0.2124 0.3388 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.536821 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.194433649 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.570335445 = 26.2250149612 sum_i Sigma_oo(i)*n(i)/2= 82.2402611472 *n/2= 82.2355342046 :EORB -0.685771629044 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315420630 Ry :2S 001: 2S -59.240646058 Ry :2PP001: 2P* -50.942754493 Ry :2P 001: 2P -50.025340657 Ry :3S 001: 3S -5.909738399 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.826 0.000 0.000 396.826 :1S 002: 1S -860.146485883 Ry :2S 002: 2S -108.279201172 Ry :2PP002: 2P* -96.635706083 Ry :2P 002: 2P -93.948428476 Ry :3S 002: 3S -13.036763165 Ry :3PP002: 3P* -9.125748213 Ry :3P 002: 3P -8.756718168 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954704156 Ry :2S 003: 2S -157.563764411 Ry :2PP003: 2P* -143.302212209 Ry :2P 003: 2P -138.274167965 Ry :3S 003: 3S -23.561965311 Ry :3PP003: 3P* -18.383179371 Ry :3P 003: 3P -17.612391076 Ry :3DD003: 3D* -8.525442328 Ry :3D 003: 3D -8.390938165 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.948677 0.000000 14883.102227 14889.050904 :RTO002: 2 39.206588 0.000000 34991.542862 35030.749450 :RTO003: 3 135.884563 0.000000 59854.076585 59989.961148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3661458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141004 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3696624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468329 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012362 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0012362 for atom 1 spin 1) 0.0005118 :BIG check (qbig,qrms,qtot) 0.412D-03 0.553D-03 0.512D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.07001 DISTAN 0.0000281 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002817 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.637D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.3902 Expected 0.0413 Next 0.1489 All 0.5016 :INFO : Bounds 0.117D+00 0.200D+00 0.672D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 6.370 RED 0.390 PRED 0.041 NEXT 0.149 :INFO : DMIXM and Projections 0.117D+00 0.149D+00 :DIRP : |BROYD|= 0.660D-03 |PRATT|= 0.106D-03 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.784D-03 |PRATT|= 0.151D-02 ANGLE= 98.4 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141272 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.341 0.000 0.000 -118.341 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.341 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.341000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46534E+00 :EFG001: EFG = 1.42469 *10**21 V / m**2 V20 TOT/SRF= 1.23382 -0.02744 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71235 0.00000 0.00000 -0.71235 0.00000 0.00000 0.00000 -0.71235 0.00000 0.00000 -0.71235 0.00000 0.00000 0.00000 1.42469 0.00000 0.00000 1.42469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53471 *10**21 V / m**2 V20 TOT/SRF= 0.46307 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26736 0.00000 0.00000 -0.26736 0.00000 0.00000 0.00000 -0.26736 0.00000 0.00000 -0.26736 0.00000 0.00000 0.00000 0.53471 0.00000 0.00000 0.53471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28108E+00 :EFG003: EFG = -2.56711 *10**21 V / m**2 V20 TOT/SRF= -2.22319 -0.04092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28356 0.00000 0.00000 1.28356 0.00000 0.00000 0.00000 1.28356 0.00000 0.00000 1.28356 0.00000 0.00000 0.00000 -2.56711 0.00000 0.00000 -2.56711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.545 0.000 0.000 -515.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107845E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107845E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9452449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9452449E-03 :DEN : DENSITY INTEGRALS = -8590.133597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37663 -0.37663 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07075 -0.37663 -0.69412 v5,v5c,v5x -1.07075 -0.37663 -0.69412 :VZERY:v0,v0c,v0x -1.78140 -1.01762 -0.76379 v5,v5c,v5x -1.78140 -1.01762 -0.76379 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208229 -3.4208229 -3.4152321 -3.4152321 -3.4131951 :EIG00006: -3.4119783 -2.0538551 -2.0433866 -2.0433866 -2.0433242 :EIG00011: -2.0433242 -2.0429651 -2.0427656 -2.0425657 -2.0423757 :EIG00016: -2.0419367 -2.0419032 -0.7353058 -0.7290483 -0.7290483 :EIG00021: -0.3699876 -0.2423452 0.1316482 0.2489071 0.2660781 :EIG00026: 0.2660781 0.3109564 0.3427442 0.3427442 0.4176452 :EIG00031: 0.4216689 0.4633206 0.4835669 0.4835669 0.5087524 :EIG00036: 0.6200268 0.6825817 0.6825817 0.7244136 0.7259354 :EIG00041: 0.8571945 0.8821457 0.8841688 0.9363257 0.9503133 :EIG00046: 0.9503133 1.1346777 1.2025419 1.2025419 1.2270761 :EIG00051: 1.2622100 1.2622100 1.4221631 1.4221631 1.4360175 :EIG00056: 1.4367363 1.4529621 1.5245719 1.5661328 1.8144087 :EIG00061: 1.8926813 1.9164454 1.9563797 1.9563797 1.9975547 :EIG00066: 1.9975547 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262514 0.298493 2.00000000 :BAN00027: 27 0.275778 0.319044 2.00000000 :BAN00028: 28 0.300141 0.350407 2.00000000 :BAN00029: 29 0.325772 0.381468 2.00000000 :BAN00030: 30 0.360044 0.420429 2.00000000 :BAN00031: 31 0.366347 0.463411 2.00000000 :BAN00032: 32 0.394596 0.473657 2.00000000 :BAN00033: 33 0.410377 0.492745 1.95072478 :BAN00034: 34 0.428793 0.503463 1.81201074 :BAN00035: 35 0.445563 0.570992 0.17836570 :BAN00036: 36 0.446063 0.629450 0.05889879 :BAN00037: 37 0.532559 0.682723 0.00000000 :BAN00038: 38 0.533941 0.714770 0.00000000 :BAN00039: 39 0.673328 0.815693 0.00000000 :BAN00040: 40 0.725935 0.865082 0.00000000 :BAN00041: 41 0.808627 0.942341 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97469 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56806 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.2009 0.0286 2.1284 4.3196 0.0000 1.2678 1.2802 1.1743 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1249 0.4004 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.526735 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595110.0215 0.0110 0.5280 1.0671 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4629 9.9590 -2.0428 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2771 1.5826 0.2689 0.0626 0.3828 0.0106 0.4025 :VZZ002: EFG INSIDE SPHERE 2 = 0.550074 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846188 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2178 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0490 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2714 0.2118 0.3377 0.0088 0.3354 :VZZ003: EFG INSIDE SPHERE 3 = -2.557456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.198358890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315427059 Ry :2S 001: 2S -59.240644236 Ry :2PP001: 2P* -50.942753561 Ry :2P 001: 2P -50.025339652 Ry :3S 001: 3S -5.909738352 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.105 0.000 0.000 397.105 :1S 002: 1S -860.146478707 Ry :2S 002: 2S -108.279194833 Ry :2PP002: 2P* -96.635699516 Ry :2P 002: 2P -93.948421944 Ry :3S 002: 3S -13.036761806 Ry :3PP002: 3P* -9.125746926 Ry :3P 002: 3P -8.756716981 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954709408 Ry :2S 003: 2S -157.563766795 Ry :2PP003: 2P* -143.302215214 Ry :2P 003: 2P -138.274170871 Ry :3S 003: 3S -23.561961810 Ry :3PP003: 3P* -18.383175972 Ry :3P 003: 3P -17.612387579 Ry :3DD003: 3D* -8.525439144 Ry :3D 003: 3D -8.390934945 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946269 0.000000 14883.103114 14889.049383 :RTO002: 2 39.199464 0.000000 34991.542601 35030.742065 :RTO003: 3 135.876864 0.000000 59854.076056 59989.952920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3632625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0804632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141272 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005469 :DIS : CHARGE DISTANCE ( 0.0022583 for atom 1 spin 1) 0.0013854 :BIG check (qbig,qrms,qtot) 0.753D-03 0.111D-02 0.139D-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 13.07010 DISTAN 0.0001994 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005516 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.619D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 5.1978 Expected 0.1489 Next 0.0606 All 2.0130 :INFO : Bounds 0.586D-01 0.200D+00 0.165D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 6.189 RED 5.198 PRED 0.149 NEXT 0.061 :INFO : DMIXM and Projections 0.586D-01 0.606D-01 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.366D-03 ANGLE= 79.0 DEGREES :DIRB : |BROYD|= 0.422D-03 |PRATT|= 0.152D-02 ANGLE= 77.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918143 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.440 0.000 0.000 -118.440 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.440 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.440000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46535E+00 :EFG001: EFG = 1.42593 *10**21 V / m**2 V20 TOT/SRF= 1.23490 -0.02743 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71297 0.00000 0.00000 -0.71297 0.00000 0.00000 0.00000 -0.71297 0.00000 0.00000 -0.71297 0.00000 0.00000 0.00000 1.42593 0.00000 0.00000 1.42593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53064 *10**21 V / m**2 V20 TOT/SRF= 0.45955 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26532 0.00000 0.00000 -0.26532 0.00000 0.00000 0.00000 -0.26532 0.00000 0.00000 -0.26532 0.00000 0.00000 0.00000 0.53064 0.00000 0.00000 0.53064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28107E+00 :EFG003: EFG = -2.56864 *10**21 V / m**2 V20 TOT/SRF= -2.22451 -0.04092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28432 0.00000 0.00000 1.28432 0.00000 0.00000 0.00000 1.28432 0.00000 0.00000 1.28432 0.00000 0.00000 0.00000 -2.56864 0.00000 0.00000 -2.56864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.250 0.000 0.000 -515.250 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058744E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9453840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9453840E-03 :DEN : DENSITY INTEGRALS = -8590.134201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37663 -0.37663 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07075 -0.37663 -0.69412 v5,v5c,v5x -1.07075 -0.37663 -0.69412 :VZERY:v0,v0c,v0x -1.78140 -1.01762 -0.76378 v5,v5c,v5x -1.78140 -1.01762 -0.76378 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208276 -3.4208276 -3.4152368 -3.4152368 -3.4131968 :EIG00006: -3.4119799 -2.0538554 -2.0433803 -2.0433803 -2.0433179 :EIG00011: -2.0433179 -2.0429602 -2.0427606 -2.0425591 -2.0423690 :EIG00016: -2.0419316 -2.0418981 -0.7353061 -0.7290488 -0.7290488 :EIG00021: -0.3699865 -0.2423443 0.1316482 0.2489061 0.2660766 :EIG00026: 0.2660766 0.3109533 0.3427437 0.3427437 0.4176430 :EIG00031: 0.4216664 0.4633163 0.4835653 0.4835653 0.5087475 :EIG00036: 0.6200252 0.6825799 0.6825799 0.7244149 0.7259346 :EIG00041: 0.8571947 0.8821462 0.8841674 0.9363242 0.9503130 :EIG00046: 0.9503130 1.1346767 1.2025415 1.2025415 1.2270754 :EIG00051: 1.2622101 1.2622101 1.4221625 1.4221625 1.4360172 :EIG00056: 1.4367362 1.4529645 1.5245692 1.5661327 1.8144116 :EIG00061: 1.8926835 1.9164440 1.9563796 1.9563796 1.9975551 :EIG00066: 1.9975551 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262513 0.298491 2.00000000 :BAN00027: 27 0.275777 0.319041 2.00000000 :BAN00028: 28 0.300140 0.350406 2.00000000 :BAN00029: 29 0.325769 0.381465 2.00000000 :BAN00030: 30 0.360042 0.420426 2.00000000 :BAN00031: 31 0.366345 0.463407 2.00000000 :BAN00032: 32 0.394594 0.473656 2.00000000 :BAN00033: 33 0.410374 0.492744 1.95072491 :BAN00034: 34 0.428791 0.503461 1.81200967 :BAN00035: 35 0.445561 0.570990 0.17836826 :BAN00036: 36 0.446060 0.629448 0.05889716 :BAN00037: 37 0.532555 0.682721 0.00000000 :BAN00038: 38 0.533937 0.714769 0.00000000 :BAN00039: 39 0.673327 0.815694 0.00000000 :BAN00040: 40 0.725935 0.865081 0.00000000 :BAN00041: 41 0.808626 0.942340 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97469 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56806 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.2009 0.0286 2.1284 4.3196 0.0000 1.2678 1.2802 1.1743 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1249 0.4004 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.527692 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595110.0215 0.0110 0.5280 1.0671 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4629 9.9590 -2.0428 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2771 1.5826 0.2689 0.0626 0.3828 0.0106 0.4025 :VZZ002: EFG INSIDE SPHERE 2 = 0.550274 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2178 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0490 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2714 0.2118 0.3377 0.0088 0.3354 :VZZ003: EFG INSIDE SPHERE 3 = -2.557774 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.198325594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315412351 Ry :2S 001: 2S -59.240640506 Ry :2PP001: 2P* -50.942748456 Ry :2P 001: 2P -50.025334668 Ry :3S 001: 3S -5.909742242 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.927 0.000 0.000 396.927 :1S 002: 1S -860.146465204 Ry :2S 002: 2S -108.279183134 Ry :2PP002: 2P* -96.635687462 Ry :2P 002: 2P -93.948409936 Ry :3S 002: 3S -13.036755521 Ry :3PP002: 3P* -9.125740705 Ry :3P 002: 3P -8.756710872 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954700427 Ry :2S 003: 2S -157.563760199 Ry :2PP003: 2P* -143.302208122 Ry :2P 003: 2P -138.274163860 Ry :3S 003: 3S -23.561960247 Ry :3PP003: 3P* -18.383174329 Ry :3P 003: 3P -17.612386029 Ry :3DD003: 3D* -8.525437329 Ry :3D 003: 3D -8.390933164 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946273 0.000000 14883.102582 14889.048856 :RTO002: 2 39.199396 0.000000 34991.542496 35030.741892 :RTO003: 3 135.876844 0.000000 59854.076196 59989.953040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3632409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0804838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130780 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009392 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005519 :DIS : CHARGE DISTANCE ( 0.0022692 for atom 1 spin 1) 0.0013937 :BIG check (qbig,qrms,qtot) 0.756D-03 0.111D-02 0.139D-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 13.07008 DISTAN 0.0001986 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005542 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.603D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0003 Expected 0.0606 Next 0.0580 All 1.0043 :INFO : Bounds 0.583D-01 0.200D+00 0.172D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 6.025 RED 1.000 PRED 0.061 NEXT 0.058 :INFO : DMIXM and Projections 0.583D-01 0.580D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.354D-03 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.152D-02 ANGLE= 99.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.323 0.000 0.000 -118.323 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.323 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.323000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46534E+00 :EFG001: EFG = 1.42548 *10**21 V / m**2 V20 TOT/SRF= 1.23450 -0.02744 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71274 0.00000 0.00000 -0.71274 0.00000 0.00000 0.00000 -0.71274 0.00000 0.00000 -0.71274 0.00000 0.00000 0.00000 1.42548 0.00000 0.00000 1.42548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53331 *10**21 V / m**2 V20 TOT/SRF= 0.46186 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26665 0.00000 0.00000 -0.26665 0.00000 0.00000 0.00000 -0.26665 0.00000 0.00000 -0.26665 0.00000 0.00000 0.00000 0.53331 0.00000 0.00000 0.53331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28108E+00 :EFG003: EFG = -2.56747 *10**21 V / m**2 V20 TOT/SRF= -2.22349 -0.04092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28374 0.00000 0.00000 1.28374 0.00000 0.00000 0.00000 1.28374 0.00000 0.00000 1.28374 0.00000 0.00000 0.00000 -2.56747 0.00000 0.00000 -2.56747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.435 0.000 0.000 -515.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9452477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9452477E-03 :DEN : DENSITY INTEGRALS = -8590.133675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37663 -0.37663 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07075 -0.37663 -0.69412 v5,v5c,v5x -1.07075 -0.37663 -0.69412 :VZERY:v0,v0c,v0x -1.78140 -1.01762 -0.76379 v5,v5c,v5x -1.78140 -1.01762 -0.76379 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208276 -3.4208276 -3.4152367 -3.4152367 -3.4132001 :EIG00006: -3.4119832 -2.0538527 -2.0433859 -2.0433859 -2.0433235 :EIG00011: -2.0433235 -2.0429650 -2.0427654 -2.0425650 -2.0423750 :EIG00016: -2.0419364 -2.0419030 -0.7353039 -0.7290458 -0.7290458 :EIG00021: -0.3699883 -0.2423459 0.1316474 0.2489049 0.2660751 :EIG00026: 0.2660751 0.3109527 0.3427421 0.3427421 0.4176418 :EIG00031: 0.4216647 0.4633164 0.4835638 0.4835638 0.5087479 :EIG00036: 0.6200276 0.6825797 0.6825797 0.7244139 0.7259340 :EIG00041: 0.8571934 0.8821468 0.8841666 0.9363274 0.9503141 :EIG00046: 0.9503141 1.1346769 1.2025412 1.2025412 1.2270756 :EIG00051: 1.2622098 1.2622098 1.4221627 1.4221627 1.4360171 :EIG00056: 1.4367361 1.4529624 1.5245706 1.5661317 1.8144097 :EIG00061: 1.8926819 1.9164463 1.9563798 1.9563798 1.9975545 :EIG00066: 1.9975545 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262511 0.298491 2.00000000 :BAN00027: 27 0.275776 0.319040 2.00000000 :BAN00028: 28 0.300139 0.350404 2.00000000 :BAN00029: 29 0.325769 0.381464 2.00000000 :BAN00030: 30 0.360041 0.420424 2.00000000 :BAN00031: 31 0.366343 0.463407 2.00000000 :BAN00032: 32 0.394593 0.473656 2.00000000 :BAN00033: 33 0.410373 0.492742 1.95072696 :BAN00034: 34 0.428789 0.503460 1.81201285 :BAN00035: 35 0.445561 0.570989 0.17836453 :BAN00036: 36 0.446059 0.629450 0.05889566 :BAN00037: 37 0.532554 0.682721 0.00000000 :BAN00038: 38 0.533937 0.714768 0.00000000 :BAN00039: 39 0.673326 0.815694 0.00000000 :BAN00040: 40 0.725934 0.865082 0.00000000 :BAN00041: 41 0.808627 0.942341 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97469 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56806 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.2009 0.0286 2.1284 4.3196 0.0000 1.2678 1.2802 1.1743 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1249 0.4004 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.526578 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595110.0215 0.0110 0.5280 1.0671 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0124 -0.4629 9.9590 -2.0428 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2771 1.5826 0.2689 0.0626 0.3828 0.0106 0.4025 :VZZ002: EFG INSIDE SPHERE 2 = 0.550172 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2178 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0489 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2714 0.2118 0.3377 0.0088 0.3354 :VZZ003: EFG INSIDE SPHERE 3 = -2.557567 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.198458105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315422013 Ry :2S 001: 2S -59.240644819 Ry :2PP001: 2P* -50.942753432 Ry :2P 001: 2P -50.025339586 Ry :3S 001: 3S -5.909743217 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.036 0.000 0.000 397.036 :1S 002: 1S -860.146475938 Ry :2S 002: 2S -108.279192524 Ry :2PP002: 2P* -96.635697108 Ry :2P 002: 2P -93.948419548 Ry :3S 002: 3S -13.036761218 Ry :3PP002: 3P* -9.125746358 Ry :3P 002: 3P -8.756716449 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954703328 Ry :2S 003: 2S -157.563761629 Ry :2PP003: 2P* -143.302209855 Ry :2P 003: 2P -138.274165544 Ry :3S 003: 3S -23.561958621 Ry :3PP003: 3P* -18.383172751 Ry :3P 003: 3P -17.612384395 Ry :3DD003: 3D* -8.525435855 Ry :3D 003: 3D -8.390931669 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946283 0.000000 14883.102862 14889.049145 :RTO002: 2 39.199460 0.000000 34991.542576 35030.742036 :RTO003: 3 135.876807 0.000000 59854.076127 59989.952934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3632255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0804920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0022772 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005553 :DIS : CHARGE DISTANCE ( 0.0022772 for atom 1 spin 1) 0.0013962 :BIG check (qbig,qrms,qtot) 0.759D-03 0.111D-02 0.140D-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 13.07008 DISTAN 0.0001994 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005558 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.587D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.0035 Expected 0.0580 Next 0.0684 All 1.0029 :INFO : Bounds 0.582D-01 0.200D+00 0.146D+01 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 5.873 RED 1.004 PRED 0.058 NEXT 0.068 :INFO : DMIXM and Projections 0.582D-01 0.684D-01 :DIRP : |BROYD|= 0.457D-03 |PRATT|= 0.345D-03 ANGLE= 104.0 DEGREES :DIRB : |BROYD|= 0.965D-03 |PRATT|= 0.151D-02 ANGLE= 119.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3696534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468171 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.399 0.000 0.000 -118.399 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.399 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.399000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46533E+00 :EFG001: EFG = 1.42624 *10**21 V / m**2 V20 TOT/SRF= 1.23516 -0.02747 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71312 0.00000 0.00000 -0.71312 0.00000 0.00000 0.00000 -0.71312 0.00000 0.00000 -0.71312 0.00000 0.00000 0.00000 1.42624 0.00000 0.00000 1.42624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.53260 *10**21 V / m**2 V20 TOT/SRF= 0.46125 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26630 0.00000 0.00000 -0.26630 0.00000 0.00000 0.00000 -0.26630 0.00000 0.00000 -0.26630 0.00000 0.00000 0.00000 0.53260 0.00000 0.00000 0.53260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28107E+00 :EFG003: EFG = -2.57170 *10**21 V / m**2 V20 TOT/SRF= -2.22715 -0.04094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28585 0.00000 0.00000 1.28585 0.00000 0.00000 0.00000 1.28585 0.00000 0.00000 1.28585 0.00000 0.00000 0.00000 -2.57170 0.00000 0.00000 -2.57170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.889 0.000 0.000 -515.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108217E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108217E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058573E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9460620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9460620E-03 :DEN : DENSITY INTEGRALS = -8590.134406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37664 -0.37664 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07075 -0.37664 -0.69411 v5,v5c,v5x -1.07075 -0.37664 -0.69411 :VZERY:v0,v0c,v0x -1.78140 -1.01761 -0.76378 v5,v5c,v5x -1.78140 -1.01761 -0.76378 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208445 -3.4208445 -3.4152537 -3.4152537 -3.4132192 :EIG00006: -3.4120023 -2.0538573 -2.0433515 -2.0433515 -2.0432891 :EIG00011: -2.0432891 -2.0429304 -2.0427309 -2.0425305 -2.0423404 :EIG00016: -2.0419020 -2.0418686 -0.7353064 -0.7290517 -0.7290517 :EIG00021: -0.3699803 -0.2423351 0.1316510 0.2488995 0.2660711 :EIG00026: 0.2660711 0.3109402 0.3427420 0.3427420 0.4176342 :EIG00031: 0.4216536 0.4633021 0.4835551 0.4835551 0.5087329 :EIG00036: 0.6200309 0.6825811 0.6825811 0.7244163 0.7259409 :EIG00041: 0.8571877 0.8821461 0.8841652 0.9363241 0.9503110 :EIG00046: 0.9503110 1.1346789 1.2025452 1.2025452 1.2270827 :EIG00051: 1.2622123 1.2622123 1.4221618 1.4221618 1.4360222 :EIG00056: 1.4367378 1.4529627 1.5245732 1.5661298 1.8144034 :EIG00061: 1.8926766 1.9164480 1.9563800 1.9563800 1.9975525 :EIG00066: 1.9975525 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262507 0.298493 2.00000000 :BAN00027: 27 0.275774 0.319028 2.00000000 :BAN00028: 28 0.300135 0.350393 2.00000000 :BAN00029: 29 0.325757 0.381452 2.00000000 :BAN00030: 30 0.360031 0.420413 2.00000000 :BAN00031: 31 0.366333 0.463393 2.00000000 :BAN00032: 32 0.394585 0.473657 2.00000000 :BAN00033: 33 0.410361 0.492734 1.95074757 :BAN00034: 34 0.428780 0.503459 1.81200555 :BAN00035: 35 0.445556 0.570987 0.17836847 :BAN00036: 36 0.446046 0.629452 0.05887841 :BAN00037: 37 0.532542 0.682722 0.00000000 :BAN00038: 38 0.533924 0.714773 0.00000000 :BAN00039: 39 0.673325 0.815688 0.00000000 :BAN00040: 40 0.725941 0.865084 0.00000000 :BAN00041: 41 0.808629 0.942341 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97468 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.2011 0.0286 2.1284 4.3196 0.0000 1.2678 1.2803 1.1743 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1251 0.4004 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.525683 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813810 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595010.0215 0.0110 0.5280 1.0670 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4629 9.9590 -2.0427 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2771 1.5825 0.2689 0.0625 0.3828 0.0106 0.4025 :VZZ002: EFG INSIDE SPHERE 2 = 0.551192 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2178 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0490 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2714 0.2118 0.3377 0.0088 0.3354 :VZZ003: EFG INSIDE SPHERE 3 = -2.557508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.198113138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315493510 Ry :2S 001: 2S -59.240694986 Ry :2PP001: 2P* -50.942806511 Ry :2P 001: 2P -50.025392402 Ry :3S 001: 3S -5.909761713 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.253 0.000 0.000 397.253 :1S 002: 1S -860.146421961 Ry :2S 002: 2S -108.279144454 Ry :2PP002: 2P* -96.635648014 Ry :2P 002: 2P -93.948370592 Ry :3S 002: 3S -13.036725378 Ry :3PP002: 3P* -9.125710674 Ry :3P 002: 3P -8.756681007 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954702585 Ry :2S 003: 2S -157.563761554 Ry :2PP003: 2P* -143.302209686 Ry :2P 003: 2P -138.274165393 Ry :3S 003: 3S -23.561959708 Ry :3PP003: 3P* -18.383173842 Ry :3P 003: 3P -17.612385527 Ry :3DD003: 3D* -8.525436991 Ry :3D 003: 3D -8.390932820 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946311 0.000000 14883.103933 14889.050244 :RTO002: 2 39.198932 0.000000 34991.542111 35030.741044 :RTO003: 3 135.876742 0.000000 59854.075714 59989.952456 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3631108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0806315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8130012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461199 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3696534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468171 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005522 :DIS : CHARGE DISTANCE ( 0.0024216 for atom 1 spin 1) 0.0014931 :BIG check (qbig,qrms,qtot) 0.807D-03 0.119D-02 0.149D-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 13.07014 DISTAN 0.0002120 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005963 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.573D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0680 Expected 0.0684 Next 0.0571 All 1.0724 :INFO : Bounds 0.542D-01 0.200D+00 0.175D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 5.728 RED 1.068 PRED 0.068 NEXT 0.057 :INFO : DMIXM and Projections 0.542D-01 0.571D-01 :DIRP : |BROYD|= 0.823D-03 |PRATT|= 0.334D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.151D-02 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697781 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.636 0.000 0.000 -118.636 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.636 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.636000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46535E+00 :EFG001: EFG = 1.42524 *10**21 V / m**2 V20 TOT/SRF= 1.23429 -0.02741 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71262 0.00000 0.00000 -0.71262 0.00000 0.00000 0.00000 -0.71262 0.00000 0.00000 -0.71262 0.00000 0.00000 0.00000 1.42524 0.00000 0.00000 1.42524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.53388 *10**21 V / m**2 V20 TOT/SRF= 0.46235 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26694 0.00000 0.00000 -0.26694 0.00000 0.00000 0.00000 -0.26694 0.00000 0.00000 -0.26694 0.00000 0.00000 0.00000 0.53388 0.00000 0.00000 0.53388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28108E+00 :EFG003: EFG = -2.56385 *10**21 V / m**2 V20 TOT/SRF= -2.22036 -0.04090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28192 0.00000 0.00000 1.28192 0.00000 0.00000 0.00000 1.28192 0.00000 0.00000 1.28192 0.00000 0.00000 0.00000 -2.56385 0.00000 0.00000 -2.56385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.126 0.000 0.000 -515.126 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9445567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9445567E-03 :DEN : DENSITY INTEGRALS = -8590.133527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37663 -0.37663 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07075 -0.37663 -0.69413 v5,v5c,v5x -1.07075 -0.37663 -0.69413 :VZERY:v0,v0c,v0x -1.78141 -1.01762 -0.76379 v5,v5c,v5x -1.78141 -1.01762 -0.76379 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4208093 -3.4208093 -3.4152184 -3.4152184 -3.4131812 :EIG00006: -3.4119643 -2.0538510 -2.0434119 -2.0434119 -2.0433495 :EIG00011: -2.0433495 -2.0429912 -2.0427916 -2.0425910 -2.0424010 :EIG00016: -2.0419625 -2.0419291 -0.7353036 -0.7290432 -0.7290432 :EIG00021: -0.3699942 -0.2423541 0.1316453 0.2489117 0.2660803 :EIG00026: 0.2660803 0.3109665 0.3427437 0.3427437 0.4176500 :EIG00031: 0.4216762 0.4633321 0.4835733 0.4835733 0.5087643 :EIG00036: 0.6200232 0.6825798 0.6825798 0.7244121 0.7259296 :EIG00041: 0.8571998 0.8821466 0.8841687 0.9363283 0.9503160 :EIG00046: 0.9503160 1.1346750 1.2025386 1.2025386 1.2270701 :EIG00051: 1.2622080 1.2622080 1.4221636 1.4221636 1.4360130 :EIG00056: 1.4367350 1.4529625 1.5245684 1.5661345 1.8144151 :EIG00061: 1.8926868 1.9164434 1.9563796 1.9563796 1.9975564 :EIG00066: 1.9975564 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262517 0.298490 2.00000000 :BAN00027: 27 0.275779 0.319054 2.00000000 :BAN00028: 28 0.300144 0.350416 2.00000000 :BAN00029: 29 0.325782 0.381478 2.00000000 :BAN00030: 30 0.360051 0.420436 2.00000000 :BAN00031: 31 0.366354 0.463423 2.00000000 :BAN00032: 32 0.394602 0.473657 2.00000000 :BAN00033: 33 0.410386 0.492751 1.95070741 :BAN00034: 34 0.428800 0.503463 1.81201974 :BAN00035: 35 0.445567 0.570993 0.17836174 :BAN00036: 36 0.446073 0.629447 0.05891111 :BAN00037: 37 0.532568 0.682722 0.00000000 :BAN00038: 38 0.533950 0.714766 0.00000000 :BAN00039: 39 0.673328 0.815698 0.00000000 :BAN00040: 40 0.725930 0.865080 0.00000000 :BAN00041: 41 0.808625 0.942341 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97470 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56807 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.2008 0.0286 2.1284 4.3196 0.0000 1.2678 1.2802 1.1743 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1248 0.4005 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.527014 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595110.0215 0.0110 0.5280 1.0671 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0124 -0.4629 9.9590 -2.0428 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2772 1.5827 0.2689 0.0626 0.3828 0.0106 0.4025 :VZZ002: EFG INSIDE SPHERE 2 = 0.549291 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846191 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2178 0.0095 1.8744 3.7421 0.0000 0.0398 0.0483 0.0280 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0489 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2714 0.2119 0.3377 0.0088 0.3354 :VZZ003: EFG INSIDE SPHERE 3 = -2.557591 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.198610456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315352000 Ry :2S 001: 2S -59.240595602 Ry :2PP001: 2P* -50.942701390 Ry :2P 001: 2P -50.025287799 Ry :3S 001: 3S -5.909723945 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.903 0.000 0.000 396.903 :1S 002: 1S -860.146515123 Ry :2S 002: 2S -108.279227537 Ry :2PP002: 2P* -96.635732825 Ry :2P 002: 2P -93.948455171 Ry :3S 002: 3S -13.036788239 Ry :3PP002: 3P* -9.125773273 Ry :3P 002: 3P -8.756743206 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954701929 Ry :2S 003: 2S -157.563760551 Ry :2PP003: 2P* -143.302208688 Ry :2P 003: 2P -138.274164390 Ry :3S 003: 3S -23.561958497 Ry :3PP003: 3P* -18.383172601 Ry :3P 003: 3P -17.612384255 Ry :3DD003: 3D* -8.525435624 Ry :3D 003: 3D -8.390931441 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946255 0.000000 14883.101879 14889.048134 :RTO002: 2 39.199884 0.000000 34991.542889 35030.742773 :RTO003: 3 135.876896 0.000000 59854.076388 59989.953284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3633498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0803547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8131500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461366 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697781 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005504 :DIS : CHARGE DISTANCE ( 0.0021378 for atom 1 spin 1) 0.0013048 :BIG check (qbig,qrms,qtot) 0.713D-03 0.104D-02 0.130D-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 13.07004 DISTAN 0.0001894 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005172 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.8805 Expected 0.0571 Next 0.0687 All 0.8685 :INFO : Bounds 0.624D-01 0.200D+00 0.146D+01 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 5.583 RED 0.880 PRED 0.057 NEXT 0.069 :INFO : DMIXM and Projections 0.624D-01 0.687D-01 :DIRP : |BROYD|= 0.236D-03 |PRATT|= 0.335D-03 ANGLE= 65.4 DEGREES :DIRB : |BROYD|= 0.808D-03 |PRATT|= 0.151D-02 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140825 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.223 0.000 0.000 -118.223 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.223 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.223000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46536E+00 :EFG001: EFG = 1.42919 *10**21 V / m**2 V20 TOT/SRF= 1.23771 -0.02739 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.71459 0.00000 0.00000 -0.71459 0.00000 0.00000 0.00000 -0.71459 0.00000 0.00000 -0.71459 0.00000 0.00000 0.00000 1.42919 0.00000 0.00000 1.42919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25425E+00 :EFG002: EFG = 0.53203 *10**21 V / m**2 V20 TOT/SRF= 0.46075 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26601 0.00000 0.00000 -0.26601 0.00000 0.00000 0.00000 -0.26601 0.00000 0.00000 -0.26601 0.00000 0.00000 0.00000 0.53203 0.00000 0.00000 0.53203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28107E+00 :EFG003: EFG = -2.56485 *10**21 V / m**2 V20 TOT/SRF= -2.22123 -0.04090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.28243 0.00000 0.00000 1.28243 0.00000 0.00000 0.00000 1.28243 0.00000 0.00000 1.28243 0.00000 0.00000 0.00000 -2.56485 0.00000 0.00000 -2.56485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 514.932 0.000 0.000 -514.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4108207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9446035E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9446035E-03 :DEN : DENSITY INTEGRALS = -8590.134398 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37664 -0.37664 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07076 -0.37664 -0.69412 v5,v5c,v5x -1.07076 -0.37664 -0.69412 :VZERY:v0,v0c,v0x -1.78141 -1.01763 -0.76379 v5,v5c,v5x -1.78141 -1.01763 -0.76379 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4207866 -3.4207866 -3.4151957 -3.4151957 -3.4131663 :EIG00006: -3.4119494 -2.0538613 -2.0434193 -2.0434193 -2.0433569 :EIG00011: -2.0433569 -2.0429990 -2.0427995 -2.0425983 -2.0424083 :EIG00016: -2.0419703 -2.0419369 -0.7353120 -0.7290535 -0.7290535 :EIG00021: -0.3699936 -0.2423550 0.1316455 0.2489231 0.2660886 :EIG00026: 0.2660886 0.3109852 0.3427495 0.3427495 0.4176577 :EIG00031: 0.4216873 0.4633533 0.4835841 0.4835841 0.5087859 :EIG00036: 0.6200153 0.6825828 0.6825828 0.7244119 0.7259309 :EIG00041: 0.8572092 0.8821432 0.8841724 0.9363192 0.9503130 :EIG00046: 0.9503130 1.1346728 1.2025386 1.2025386 1.2270671 :EIG00051: 1.2622072 1.2622072 1.4221648 1.4221648 1.4360122 :EIG00056: 1.4367352 1.4529637 1.5245666 1.5661414 1.8144189 :EIG00061: 1.8926909 1.9164351 1.9563787 1.9563787 1.9975581 :EIG00066: 1.9975581 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262525 0.298494 2.00000000 :BAN00027: 27 0.275786 0.319072 2.00000000 :BAN00028: 28 0.300152 0.350430 2.00000000 :BAN00029: 29 0.325800 0.381495 2.00000000 :BAN00030: 30 0.360063 0.420448 2.00000000 :BAN00031: 31 0.366366 0.463444 2.00000000 :BAN00032: 32 0.394613 0.473659 2.00000000 :BAN00033: 33 0.410399 0.492762 1.95068922 :BAN00034: 34 0.428811 0.503468 1.81203397 :BAN00035: 35 0.445577 0.571000 0.17836012 :BAN00036: 36 0.446087 0.629440 0.05892061 :BAN00037: 37 0.532585 0.682725 0.00000000 :BAN00038: 38 0.533966 0.714770 0.00000000 :BAN00039: 39 0.673334 0.815700 0.00000000 :BAN00040: 40 0.725931 0.865078 0.00000000 :BAN00041: 41 0.808624 0.942338 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97471 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56808 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.081115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.2006 0.0286 2.1284 4.3196 0.0000 1.2677 1.2801 1.1742 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3759 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1247 0.4005 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.524824 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595210.0215 0.0110 0.5280 1.0671 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0124 -0.4630 9.9590 -2.0428 0.0003 -2.0014 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2772 1.5827 0.2689 0.0626 0.3828 0.0106 0.4025 :VZZ002: EFG INSIDE SPHERE 2 = 0.548527 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2178 0.0095 1.8744 3.7422 0.0000 0.0398 0.0483 0.0280 0.1016 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0490 5.5082 -0.7327 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2714 0.2119 0.3377 0.0088 0.3354 :VZZ003: EFG INSIDE SPHERE 3 = -2.557898 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.198365281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.315272396 Ry :2S 001: 2S -59.240543762 Ry :2PP001: 2P* -50.942645905 Ry :2P 001: 2P -50.025232639 Ry :3S 001: 3S -5.909703267 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.802 0.000 0.000 396.802 :1S 002: 1S -860.146525421 Ry :2S 002: 2S -108.279236720 Ry :2PP002: 2P* -96.635742173 Ry :2P 002: 2P -93.948464495 Ry :3S 002: 3S -13.036796067 Ry :3PP002: 3P* -9.125781075 Ry :3P 002: 3P -8.756750983 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954711191 Ry :2S 003: 2S -157.563770415 Ry :2PP003: 2P* -143.302218408 Ry :2P 003: 2P -138.274174132 Ry :3S 003: 3S -23.561969901 Ry :3PP003: 3P* -18.383183973 Ry :3P 003: 3P -17.612395651 Ry :3DD003: 3D* -8.525446906 Ry :3D 003: 3D -8.390942731 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946223 0.000000 14883.100792 14889.047014 :RTO002: 2 39.200038 0.000000 34991.542974 35030.743012 :RTO003: 3 135.877128 0.000000 59854.076627 59989.953755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3634951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0802237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8131944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8461647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140825 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007967 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005263 :DIS : CHARGE DISTANCE ( 0.0020011 for atom 1 spin 1) 0.0012244 :BIG check (qbig,qrms,qtot) 0.667D-03 0.978D-03 0.122D-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 13.07000 DISTAN 0.0001813 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0004811 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9437 Expected 0.0687 Next 0.1223 All 0.9316 :INFO : Bounds 0.670D-01 0.200D+00 0.818D+00 0.670D-01 :DIRM : MEMORY 8/8 RESCALE 5.436 RED 0.944 PRED 0.069 NEXT 0.122 :INFO : DMIXM and Projections 0.670D-01 0.122D+00 :DIRP : |BROYD|= 0.166D-02 |PRATT|= 0.335D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.581D-02 |PRATT|= 0.151D-02 ANGLE= 60.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.130 0.000 0.000 -118.130 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.130 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.130000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46547E+00 :EFG001: EFG = 1.46547 *10**21 V / m**2 V20 TOT/SRF= 1.26913 -0.02727 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73273 0.00000 0.00000 -0.73273 0.00000 0.00000 0.00000 -0.73273 0.00000 0.00000 -0.73273 0.00000 0.00000 0.00000 1.46547 0.00000 0.00000 1.46547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.50841 *10**21 V / m**2 V20 TOT/SRF= 0.44030 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25420 0.00000 0.00000 -0.25420 0.00000 0.00000 0.00000 -0.25420 0.00000 0.00000 -0.25420 0.00000 0.00000 0.00000 0.50841 0.00000 0.00000 0.50841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28098E+00 :EFG003: EFG = -2.58847 *10**21 V / m**2 V20 TOT/SRF= -2.24168 -0.04104 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.29424 0.00000 0.00000 1.29424 0.00000 0.00000 0.00000 1.29424 0.00000 0.00000 1.29424 0.00000 0.00000 0.00000 -2.58847 0.00000 0.00000 -2.58847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.544 0.000 0.000 -513.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111824E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111824E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060265E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060265E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9474909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9474909E-03 :DEN : DENSITY INTEGRALS = -8590.142431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37678 -0.37678 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01765 -1.01765 :VZERO:v0,v0c,v0x -1.07084 -0.37678 -0.69406 v5,v5c,v5x -1.07084 -0.37678 -0.69406 :VZERY:v0,v0c,v0x -1.78141 -1.01765 -0.76376 v5,v5c,v5x -1.78141 -1.01765 -0.76376 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4206124 -3.4206124 -3.4150208 -3.4150208 -3.4130514 :EIG00006: -3.4118343 -2.0539670 -2.0434345 -2.0434345 -2.0433721 :EIG00011: -2.0433721 -2.0430197 -2.0428202 -2.0426121 -2.0424220 :EIG00016: -2.0419907 -2.0419573 -0.7353947 -0.7291637 -0.7291637 :EIG00021: -0.3699725 -0.2423421 0.1316532 0.2490159 0.2661622 :EIG00026: 0.2661622 0.3111321 0.3428062 0.3428062 0.4177222 :EIG00031: 0.4217781 0.4635176 0.4836725 0.4836725 0.5089531 :EIG00036: 0.6199479 0.6826132 0.6826132 0.7244158 0.7259531 :EIG00041: 0.8572856 0.8821108 0.8842086 0.9362222 0.9502776 :EIG00046: 0.9502776 1.1346604 1.2025453 1.2025453 1.2270513 :EIG00051: 1.2622041 1.2622041 1.4221741 1.4221741 1.4360141 :EIG00056: 1.4367393 1.4529787 1.5245546 1.5662018 1.8144438 :EIG00061: 1.8927193 1.9163607 1.9563701 1.9563701 1.9975721 :EIG00066: 1.9975721 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262597 0.298535 2.00000000 :BAN00027: 27 0.275847 0.319169 2.00000000 :BAN00028: 28 0.300221 0.350542 2.00000000 :BAN00029: 29 0.325935 0.381631 2.00000000 :BAN00030: 30 0.360157 0.420544 2.00000000 :BAN00031: 31 0.366464 0.463609 2.00000000 :BAN00032: 32 0.394707 0.473678 2.00000000 :BAN00033: 33 0.410507 0.492852 1.95055072 :BAN00034: 34 0.428902 0.503519 1.81211540 :BAN00035: 35 0.445666 0.571056 0.17835423 :BAN00036: 36 0.446204 0.629381 0.05898507 :BAN00037: 37 0.532711 0.682755 0.00000000 :BAN00038: 38 0.534091 0.714805 0.00000000 :BAN00039: 39 0.673388 0.815710 0.00000000 :BAN00040: 40 0.725953 0.865063 0.00000000 :BAN00041: 41 0.808622 0.942305 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97480 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56818 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.1997 0.0286 2.1284 4.3196 0.0000 1.2677 1.2797 1.1740 2.4783 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3757 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1237 0.4006 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.508489 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814276 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595410.0216 0.0110 0.5281 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4632 9.9590 -2.0428 0.0003 -2.0016 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2772 1.5830 0.2690 0.0626 0.3830 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.543361 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846476 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0491 5.5082 -0.7328 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2715 0.2121 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.561325 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.195639831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314683885 Ry :2S 001: 2S -59.240167372 Ry :2PP001: 2P* -50.942241967 Ry :2P 001: 2P -50.024831148 Ry :3S 001: 3S -5.909545124 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.965 0.000 0.000 395.965 :1S 002: 1S -860.146549384 Ry :2S 002: 2S -108.279257550 Ry :2PP002: 2P* -96.635763405 Ry :2P 002: 2P -93.948485664 Ry :3S 002: 3S -13.036814270 Ry :3PP002: 3P* -9.125799169 Ry :3P 002: 3P -8.756769022 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954810705 Ry :2S 003: 2S -157.563874002 Ry :2PP003: 2P* -143.302321011 Ry :2P 003: 2P -138.274276888 Ry :3S 003: 3S -23.562083566 Ry :3PP003: 3P* -18.383297421 Ry :3P 003: 3P -17.612509251 Ry :3DD003: 3D* -8.525559761 Ry :3D 003: 3D -8.391055637 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945934 0.000000 14883.092773 14889.038707 :RTO002: 2 39.200502 0.000000 34991.543341 35030.743842 :RTO003: 3 135.879159 0.000000 59854.078505 59989.957664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3646515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0792446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464222 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003062 :DIS : CHARGE DISTANCE ( 0.0010669 for atom 1 spin 1) 0.0006878 :BIG check (qbig,qrms,qtot) 0.356D-03 0.536D-03 0.688D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06965 DISTAN 0.0001292 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002390 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.6144 Expected 0.1223 Next 0.2308 All 0.5082 :INFO : Bounds 0.132D+00 0.200D+00 0.433D+00 0.132D+00 :DIRM : MEMORY 8/8 RESCALE 5.154 RED 0.614 PRED 0.122 NEXT 0.231 :INFO : DMIXM and Projections 0.132D+00 0.231D+00 :DIRP : |BROYD|= 0.389D-03 |PRATT|= 0.445D-03 ANGLE= 61.8 DEGREES :DIRB : |BROYD|= 0.910D-03 |PRATT|= 0.151D-02 ANGLE= 75.2 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3697256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140224 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917857 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.579 0.000 0.000 -117.579 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.579 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46549E+00 :EFG001: EFG = 1.46810 *10**21 V / m**2 V20 TOT/SRF= 1.27142 -0.02728 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73405 0.00000 0.00000 -0.73405 0.00000 0.00000 0.00000 -0.73405 0.00000 0.00000 -0.73405 0.00000 0.00000 0.00000 1.46810 0.00000 0.00000 1.46810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.50215 *10**21 V / m**2 V20 TOT/SRF= 0.43488 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25108 0.00000 0.00000 -0.25108 0.00000 0.00000 0.00000 -0.25108 0.00000 0.00000 -0.25108 0.00000 0.00000 0.00000 0.50215 0.00000 0.00000 0.50215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28097E+00 :EFG003: EFG = -2.59776 *10**21 V / m**2 V20 TOT/SRF= -2.24973 -0.04110 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.29888 0.00000 0.00000 1.29888 0.00000 0.00000 0.00000 1.29888 0.00000 0.00000 1.29888 0.00000 0.00000 0.00000 -2.59776 0.00000 0.00000 -2.59776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.439 0.000 0.000 -513.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059893E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059893E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9488131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9488131E-03 :DEN : DENSITY INTEGRALS = -8590.143380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37681 -0.37681 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01765 -1.01765 :VZERO:v0,v0c,v0x -1.07085 -0.37681 -0.69404 v5,v5c,v5x -1.07085 -0.37681 -0.69404 :VZERY:v0,v0c,v0x -1.78140 -1.01765 -0.76375 v5,v5c,v5x -1.78140 -1.01765 -0.76375 :VZERX:v0,v0c,v0x -0.72935 0.00000 -0.72935 v5,v5c,v5x -0.72935 0.00000 -0.72935 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4205966 -3.4205966 -3.4150050 -3.4150050 -3.4130266 :EIG00006: -3.4118095 -2.0539787 -2.0434398 -2.0434398 -2.0433774 :EIG00011: -2.0433774 -2.0430263 -2.0428268 -2.0426169 -2.0424268 :EIG00016: -2.0419973 -2.0419639 -0.7354015 -0.7291786 -0.7291786 :EIG00021: -0.3699694 -0.2423399 0.1316543 0.2490240 0.2661739 :EIG00026: 0.2661739 0.3111443 0.3428147 0.3428147 0.4177354 :EIG00031: 0.4217958 0.4635308 0.4836859 0.4836859 0.5089663 :EIG00036: 0.6199409 0.6826180 0.6826180 0.7244172 0.7259550 :EIG00041: 0.8572936 0.8821085 0.8842162 0.9362061 0.9502721 :EIG00046: 0.9502721 1.1346620 1.2025457 1.2025457 1.2270503 :EIG00051: 1.2622025 1.2622025 1.4221758 1.4221758 1.4360150 :EIG00056: 1.4367403 1.4529826 1.5245534 1.5662090 1.8144468 :EIG00061: 1.8927229 1.9163527 1.9563679 1.9563679 1.9975755 :EIG00066: 1.9975755 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262609 0.298540 2.00000000 :BAN00027: 27 0.275857 0.319176 2.00000000 :BAN00028: 28 0.300230 0.350555 2.00000000 :BAN00029: 29 0.325943 0.381645 2.00000000 :BAN00030: 30 0.360170 0.420562 2.00000000 :BAN00031: 31 0.366479 0.463622 2.00000000 :BAN00032: 32 0.394720 0.473680 2.00000000 :BAN00033: 33 0.410522 0.492866 1.95053490 :BAN00034: 34 0.428916 0.503530 1.81210026 :BAN00035: 35 0.445674 0.571063 0.17836326 :BAN00036: 36 0.446221 0.629376 0.05900158 :BAN00037: 37 0.532725 0.682760 0.00000000 :BAN00038: 38 0.534105 0.714808 0.00000000 :BAN00039: 39 0.673395 0.815712 0.00000000 :BAN00040: 40 0.725955 0.865062 0.00000000 :BAN00041: 41 0.808622 0.942301 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97481 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56820 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.1996 0.0286 2.1284 4.3196 0.0000 1.2676 1.2797 1.1740 2.4782 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3757 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1236 0.4006 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.511677 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595410.0216 0.0110 0.5281 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4632 9.9590 -2.0428 0.0003 -2.0017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2772 1.5830 0.2690 0.0626 0.3830 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.542968 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846511 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0491 5.5082 -0.7328 0.0059 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2715 0.2121 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.562274 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.195363927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314601424 Ry :2S 001: 2S -59.240119844 Ry :2PP001: 2P* -50.942189999 Ry :2P 001: 2P -50.024779571 Ry :3S 001: 3S -5.909526094 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.856 0.000 0.000 395.856 :1S 002: 1S -860.146561423 Ry :2S 002: 2S -108.279268302 Ry :2PP002: 2P* -96.635774398 Ry :2P 002: 2P -93.948496623 Ry :3S 002: 3S -13.036820628 Ry :3PP002: 3P* -9.125805428 Ry :3P 002: 3P -8.756775176 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954814940 Ry :2S 003: 2S -157.563879418 Ry :2PP003: 2P* -143.302326191 Ry :2P 003: 2P -138.274282107 Ry :3S 003: 3S -23.562091432 Ry :3PP003: 3P* -18.383305261 Ry :3P 003: 3P -17.612517151 Ry :3DD003: 3D* -8.525567578 Ry :3D 003: 3D -8.391063476 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945880 0.000000 14883.091746 14889.037626 :RTO002: 2 39.200519 0.000000 34991.543513 35030.744033 :RTO003: 3 135.879276 0.000000 59854.078628 59989.957905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0791221 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134982 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3697256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140224 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004708 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002785 :DIS : CHARGE DISTANCE ( 0.0009659 for atom 1 spin 1) 0.0006304 :BIG check (qbig,qrms,qtot) 0.322D-03 0.489D-03 0.630D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06961 DISTAN 0.0001185 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002134 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9052 Expected 0.2308 Next 0.1511 All 0.8949 :INFO : Bounds 0.147D+00 0.200D+00 0.662D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.901 RED 0.905 PRED 0.231 NEXT 0.151 :INFO : DMIXM and Projections 0.147D+00 0.151D+00 :DIRP : |BROYD|= 0.809D-03 |PRATT|= 0.434D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.150D-02 ANGLE= 81.2 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3696302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.583 0.000 0.000 -117.583 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.583 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46550E+00 :EFG001: EFG = 1.46455 *10**21 V / m**2 V20 TOT/SRF= 1.26834 -0.02732 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73228 0.00000 0.00000 -0.73228 0.00000 0.00000 0.00000 -0.73228 0.00000 0.00000 -0.73228 0.00000 0.00000 0.00000 1.46455 0.00000 0.00000 1.46455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.49427 *10**21 V / m**2 V20 TOT/SRF= 0.42805 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24713 0.00000 0.00000 -0.24713 0.00000 0.00000 0.00000 -0.24713 0.00000 0.00000 -0.24713 0.00000 0.00000 0.00000 0.49427 0.00000 0.00000 0.49427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28095E+00 :EFG003: EFG = -2.61542 *10**21 V / m**2 V20 TOT/SRF= -2.26502 -0.04120 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30771 0.00000 0.00000 1.30771 0.00000 0.00000 0.00000 1.30771 0.00000 0.00000 1.30771 0.00000 0.00000 0.00000 -2.61542 0.00000 0.00000 -2.61542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.616 0.000 0.000 -513.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115212E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115212E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058735E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9514848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9514848E-03 :DEN : DENSITY INTEGRALS = -8590.143459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37684 -0.37684 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01764 -1.01764 :VZERO:v0,v0c,v0x -1.07084 -0.37684 -0.69400 v5,v5c,v5x -1.07084 -0.37684 -0.69400 :VZERY:v0,v0c,v0x -1.78138 -1.01764 -0.76374 v5,v5c,v5x -1.78138 -1.01764 -0.76374 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4206023 -3.4206023 -3.4150107 -3.4150107 -3.4129939 :EIG00006: -3.4117768 -2.0539768 -2.0434539 -2.0434539 -2.0433915 :EIG00011: -2.0433915 -2.0430420 -2.0428424 -2.0426302 -2.0424401 :EIG00016: -2.0420131 -2.0419797 -0.7353934 -0.7291843 -0.7291843 :EIG00021: -0.3699686 -0.2423396 0.1316545 0.2490197 0.2661838 :EIG00026: 0.2661838 0.3111366 0.3428203 0.3428203 0.4177521 :EIG00031: 0.4218168 0.4635211 0.4836967 0.4836967 0.5089561 :EIG00036: 0.6199424 0.6826214 0.6826214 0.7244189 0.7259531 :EIG00041: 0.8572933 0.8821122 0.8842258 0.9361925 0.9502689 :EIG00046: 0.9502689 1.1346695 1.2025445 1.2025445 1.2270519 :EIG00051: 1.2621990 1.2621990 1.4221779 1.4221779 1.4360161 :EIG00056: 1.4367417 1.4529884 1.5245544 1.5662106 1.8144465 :EIG00061: 1.8927241 1.9163542 1.9563650 1.9563650 1.9975809 :EIG00066: 1.9975809 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262618 0.298542 2.00000000 :BAN00027: 27 0.275865 0.319180 2.00000000 :BAN00028: 28 0.300233 0.350559 2.00000000 :BAN00029: 29 0.325945 0.381645 2.00000000 :BAN00030: 30 0.360178 0.420581 2.00000000 :BAN00031: 31 0.366490 0.463612 2.00000000 :BAN00032: 32 0.394727 0.473680 2.00000000 :BAN00033: 33 0.410534 0.492876 1.95053324 :BAN00034: 34 0.428929 0.503543 1.81204687 :BAN00035: 35 0.445670 0.571066 0.17839089 :BAN00036: 36 0.446233 0.629378 0.05902899 :BAN00037: 37 0.532728 0.682763 0.00000000 :BAN00038: 38 0.534107 0.714805 0.00000000 :BAN00039: 39 0.673398 0.815713 0.00000000 :BAN00040: 40 0.725953 0.865062 0.00000000 :BAN00041: 41 0.808625 0.942300 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97482 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56820 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4480 6.1995 0.0286 2.1284 4.3196 0.0000 1.2676 1.2798 1.1741 2.4781 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3757 0.0760 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2326 0.3822 0.2680 6.1236 0.4006 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.524073 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595410.0216 0.0110 0.5281 1.0673 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4632 9.9590 -2.0428 0.0003 -2.0017 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5830 0.2690 0.0626 0.3830 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.543337 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846526 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0491 5.5082 -0.7328 0.0060 -0.2795 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2715 0.2121 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.563796 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.195458694 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314552289 Ry :2S 001: 2S -59.240100918 Ry :2PP001: 2P* -50.942167384 Ry :2P 001: 2P -50.024757274 Ry :3S 001: 3S -5.909519366 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.841 0.000 0.000 395.841 :1S 002: 1S -860.146590450 Ry :2S 002: 2S -108.279294676 Ry :2PP002: 2P* -96.635801283 Ry :2P 002: 2P -93.948523437 Ry :3S 002: 3S -13.036836709 Ry :3PP002: 3P* -9.125821261 Ry :3P 002: 3P -8.756790750 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954797931 Ry :2S 003: 2S -157.563863424 Ry :2PP003: 2P* -143.302310048 Ry :2P 003: 2P -138.274265989 Ry :3S 003: 3S -23.562077152 Ry :3PP003: 3P* -18.383291008 Ry :3P 003: 3P -17.612502975 Ry :3DD003: 3D* -8.525553501 Ry :3D 003: 3D -8.391049428 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945815 0.000000 14883.091545 14889.037360 :RTO002: 2 39.200518 0.000000 34991.543828 35030.744346 :RTO003: 3 135.878961 0.000000 59854.078313 59989.957274 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648669 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3696302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002732 :DIS : CHARGE DISTANCE ( 0.0009089 for atom 1 spin 1) 0.0006045 :BIG check (qbig,qrms,qtot) 0.303D-03 0.465D-03 0.604D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06958 DISTAN 0.0001023 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002036 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9097 Expected 0.1511 Next 0.5574 All 0.9476 :INFO : Bounds 0.155D+00 0.200D+00 0.179D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 4.632 RED 0.910 PRED 0.151 NEXT 0.557 :INFO : DMIXM and Projections 0.155D+00 0.557D+00 :DIRP : |BROYD|= 0.903D-03 |PRATT|= 0.374D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.205D-02 |PRATT|= 0.149D-02 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.775 0.000 0.000 -117.775 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.775 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.775000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46561E+00 :EFG001: EFG = 1.46622 *10**21 V / m**2 V20 TOT/SRF= 1.26978 -0.02719 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73311 0.00000 0.00000 -0.73311 0.00000 0.00000 0.00000 -0.73311 0.00000 0.00000 -0.73311 0.00000 0.00000 0.00000 1.46622 0.00000 0.00000 1.46622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25425E+00 :EFG002: EFG = 0.50955 *10**21 V / m**2 V20 TOT/SRF= 0.44128 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25478 0.00000 0.00000 -0.25478 0.00000 0.00000 0.00000 -0.25478 0.00000 0.00000 -0.25478 0.00000 0.00000 0.00000 0.50955 0.00000 0.00000 0.50955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28087E+00 :EFG003: EFG = -2.61886 *10**21 V / m**2 V20 TOT/SRF= -2.26800 -0.04134 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30943 0.00000 0.00000 1.30943 0.00000 0.00000 0.00000 1.30943 0.00000 0.00000 1.30943 0.00000 0.00000 0.00000 -2.61886 0.00000 0.00000 -2.61886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.911 0.000 0.000 -511.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059865E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059865E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9522835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9522835E-03 :DEN : DENSITY INTEGRALS = -8590.146133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37697 -0.37697 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07096 -0.37697 -0.69399 v5,v5c,v5x -1.07096 -0.37697 -0.69399 :VZERY:v0,v0c,v0x -1.78137 -1.01763 -0.76374 v5,v5c,v5x -1.78137 -1.01763 -0.76374 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203924 -3.4203924 -3.4148002 -3.4148002 -3.4127985 :EIG00006: -3.4115812 -2.0540651 -2.0435347 -2.0435347 -2.0434722 :EIG00011: -2.0434722 -2.0431191 -2.0429196 -2.0427123 -2.0425222 :EIG00016: -2.0420907 -2.0420572 -0.7354635 -0.7292784 -0.7292784 :EIG00021: -0.3699572 -0.2423428 0.1316614 0.2491282 0.2662914 :EIG00026: 0.2662914 0.3113185 0.3428938 0.3428938 0.4178635 :EIG00031: 0.4219709 0.4637192 0.4838255 0.4838255 0.5091587 :EIG00036: 0.6198710 0.6826592 0.6826592 0.7244123 0.7259675 :EIG00041: 0.8573736 0.8820717 0.8842952 0.9361000 0.9502442 :EIG00046: 0.9502442 1.1346742 1.2025507 1.2025507 1.2270235 :EIG00051: 1.2621954 1.2621954 1.4221894 1.4221894 1.4360099 :EIG00056: 1.4367425 1.4530046 1.5245647 1.5662733 1.8144610 :EIG00061: 1.8927503 1.9162842 1.9563618 1.9563618 1.9976038 :EIG00066: 1.9976038 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262725 0.298592 2.00000000 :BAN00027: 27 0.275952 0.319238 2.00000000 :BAN00028: 28 0.300325 0.350708 2.00000000 :BAN00029: 29 0.326019 0.381823 2.00000000 :BAN00030: 30 0.360313 0.420740 2.00000000 :BAN00031: 31 0.366635 0.463811 2.00000000 :BAN00032: 32 0.394858 0.473700 2.00000000 :BAN00033: 33 0.410689 0.493005 1.95034688 :BAN00034: 34 0.429068 0.503625 1.81207563 :BAN00035: 35 0.445776 0.571140 0.17841037 :BAN00036: 36 0.446405 0.629319 0.05916712 :BAN00037: 37 0.532899 0.682802 0.00000000 :BAN00038: 38 0.534275 0.714837 0.00000000 :BAN00039: 39 0.673464 0.815722 0.00000000 :BAN00040: 40 0.725968 0.865051 0.00000000 :BAN00041: 41 0.808627 0.942270 0.00000000 Energy to separate low and high energystates: 0.08166 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97494 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56834 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078526 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1981 0.0286 2.1284 4.3196 0.0000 1.2673 1.2794 1.1739 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3755 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2327 0.3822 0.2681 6.1222 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.522883 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0216 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4634 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5835 0.2690 0.0626 0.3832 0.0106 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.536325 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7329 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2577 0.1084 0.2716 0.2123 0.3380 0.0089 0.3356 :VZZ003: EFG INSIDE SPHERE 3 = -2.565436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.192612326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5840050712 = 26.2257042627 sum_i Sigma_oo(i)*n(i)/2= 82.244536412 *n/2= 82.2597357565 :EORB -0.68731979371 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314236640 Ry :2S 001: 2S -59.239827258 Ry :2PP001: 2P* -50.941887974 Ry :2P 001: 2P -50.024478380 Ry :3S 001: 3S -5.909310628 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.924 0.000 0.000 394.924 :1S 002: 1S -860.146697712 Ry :2S 002: 2S -108.279391739 Ry :2PP002: 2P* -96.635899763 Ry :2P 002: 2P -93.948621729 Ry :3S 002: 3S -13.036920108 Ry :3PP002: 3P* -9.125904222 Ry :3P 002: 3P -8.756873339 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954928624 Ry :2S 003: 2S -157.563984185 Ry :2PP003: 2P* -143.302432783 Ry :2P 003: 2P -138.274388401 Ry :3S 003: 3S -23.562177721 Ry :3PP003: 3P* -18.383391863 Ry :3P 003: 3P -17.612603425 Ry :3DD003: 3D* -8.525654903 Ry :3D 003: 3D -8.391150684 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945104 0.000000 14883.091230 14889.036334 :RTO002: 2 39.202172 0.000000 34991.544173 35030.746345 :RTO003: 3 135.880998 0.000000 59854.077937 59989.958935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3664738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0776349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139878 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000922 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0005891 for atom 1 spin 1) 0.0002783 :BIG check (qbig,qrms,qtot) 0.196D-03 0.267D-03 0.278D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06950 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001501 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.5570 Expected 0.5574 Next 0.5246 All 0.7160 :INFO : Bounds 0.217D+00 0.200D+00 0.191D+00 0.191D+00 :DIRM : MEMORY 8/8 RESCALE 4.742 RED 0.557 PRED 0.557 NEXT 0.525 :INFO : DMIXM and Projections 0.191D+00 0.525D+00 :DIRP : |BROYD|= 0.431D-03 |PRATT|= 0.130D-03 ANGLE= 68.3 DEGREES :DIRB : |BROYD|= 0.214D-02 |PRATT|= 0.131D-02 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.191 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779376 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.987 0.000 0.000 -116.987 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.987 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.987000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46562E+00 :EFG001: EFG = 1.45897 *10**21 V / m**2 V20 TOT/SRF= 1.26350 -0.02720 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72948 0.00000 0.00000 -0.72948 0.00000 0.00000 0.00000 -0.72948 0.00000 0.00000 -0.72948 0.00000 0.00000 0.00000 1.45897 0.00000 0.00000 1.45897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.51539 *10**21 V / m**2 V20 TOT/SRF= 0.44634 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25769 0.00000 0.00000 -0.25769 0.00000 0.00000 0.00000 -0.25769 0.00000 0.00000 -0.25769 0.00000 0.00000 0.00000 0.51539 0.00000 0.00000 0.51539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28086E+00 :EFG003: EFG = -2.61422 *10**21 V / m**2 V20 TOT/SRF= -2.26398 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30711 0.00000 0.00000 1.30711 0.00000 0.00000 0.00000 1.30711 0.00000 0.00000 1.30711 0.00000 0.00000 0.00000 -2.61422 0.00000 0.00000 -2.61422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.394 0.000 0.000 -511.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059530E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9519624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9519624E-03 :DEN : DENSITY INTEGRALS = -8590.144303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37699 -0.37699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07098 -0.37699 -0.69399 v5,v5c,v5x -1.07098 -0.37699 -0.69399 :VZERY:v0,v0c,v0x -1.78137 -1.01763 -0.76374 v5,v5c,v5x -1.78137 -1.01763 -0.76374 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204246 -3.4204246 -3.4148327 -3.4148327 -3.4128203 :EIG00006: -3.4116031 -2.0540794 -2.0435016 -2.0435016 -2.0434391 :EIG00011: -2.0434391 -2.0430844 -2.0428849 -2.0426796 -2.0424894 :EIG00016: -2.0420561 -2.0420226 -0.7354752 -0.7292934 -0.7292934 :EIG00021: -0.3699450 -0.2423305 0.1316624 0.2491230 0.2662899 :EIG00026: 0.2662899 0.3113037 0.3428971 0.3428971 0.4178528 :EIG00031: 0.4219604 0.4636956 0.4838168 0.4838168 0.5091325 :EIG00036: 0.6198615 0.6826532 0.6826532 0.7244146 0.7259688 :EIG00041: 0.8573670 0.8820613 0.8842995 0.9360873 0.9502396 :EIG00046: 0.9502396 1.1346782 1.2025544 1.2025544 1.2270202 :EIG00051: 1.2621981 1.2621981 1.4221859 1.4221859 1.4360151 :EIG00056: 1.4367409 1.4530080 1.5245677 1.5662706 1.8144598 :EIG00061: 1.8927488 1.9162745 1.9563627 1.9563627 1.9976040 :EIG00066: 1.9976040 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262723 0.298593 2.00000000 :BAN00027: 27 0.275952 0.319243 2.00000000 :BAN00028: 28 0.300321 0.350699 2.00000000 :BAN00029: 29 0.326019 0.381808 2.00000000 :BAN00030: 30 0.360304 0.420728 2.00000000 :BAN00031: 31 0.366627 0.463787 2.00000000 :BAN00032: 32 0.394847 0.473694 2.00000000 :BAN00033: 33 0.410676 0.492997 1.95035765 :BAN00034: 34 0.429055 0.503618 1.81205900 :BAN00035: 35 0.445765 0.571131 0.17842474 :BAN00036: 36 0.446390 0.629308 0.05915390 :BAN00037: 37 0.532879 0.682796 0.00000000 :BAN00038: 38 0.534256 0.714836 0.00000000 :BAN00039: 39 0.673459 0.815713 0.00000000 :BAN00040: 40 0.725969 0.865045 0.00000000 :BAN00041: 41 0.808625 0.942264 0.00000000 Energy to separate low and high energystates: 0.08166 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97493 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1993 0.0286 2.1284 4.3195 0.0000 1.2666 1.2803 1.1738 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3755 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3822 0.2679 6.1234 0.4008 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.544298 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5284 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4634 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5835 0.2690 0.0625 0.3833 0.0106 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.525540 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846560 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7329 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2121 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574826 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191665886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314450628 Ry :2S 001: 2S -59.239963110 Ry :2PP001: 2P* -50.942034420 Ry :2P 001: 2P -50.024623876 Ry :3S 001: 3S -5.909342194 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.619 0.000 0.000 394.619 :1S 002: 1S -860.146640498 Ry :2S 002: 2S -108.279340686 Ry :2PP002: 2P* -96.635847577 Ry :2P 002: 2P -93.948569697 Ry :3S 002: 3S -13.036884815 Ry :3PP002: 3P* -9.125869146 Ry :3P 002: 3P -8.756838584 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954937540 Ry :2S 003: 2S -157.563994464 Ry :2PP003: 2P* -143.302442840 Ry :2P 003: 2P -138.274398497 Ry :3S 003: 3S -23.562190190 Ry :3PP003: 3P* -18.383404310 Ry :3P 003: 3P -17.612615921 Ry :3DD003: 3D* -8.525667334 Ry :3D 003: 3D -8.391163133 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945174 0.000000 14883.094472 14889.039646 :RTO002: 2 39.204043 0.000000 34991.543612 35030.747654 :RTO003: 3 135.879908 0.000000 59854.077167 59989.957075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3646073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139853 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465054 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002202 :DIS : CHARGE DISTANCE ( 0.0007005 for atom 1 spin 1) 0.0003495 :BIG check (qbig,qrms,qtot) 0.233D-03 0.322D-03 0.349D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06968 DISTAN 0.0000766 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0001919 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 2.1085 Expected 0.5246 Next 0.3834 All 1.2999 :INFO : Bounds 0.147D+00 0.200D+00 0.261D+00 0.147D+00 :DIRM : MEMORY 8/8 RESCALE 4.715 RED 2.109 PRED 0.525 NEXT 0.383 :INFO : DMIXM and Projections 0.147D+00 0.383D+00 :DIRP : |BROYD|= 0.851D-04 |PRATT|= 0.269D-03 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.131D-02 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.147 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3694976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910813 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.775 0.000 0.000 -116.775 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.775 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.775000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46562E+00 :EFG001: EFG = 1.46166 *10**21 V / m**2 V20 TOT/SRF= 1.26583 -0.02718 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73083 0.00000 0.00000 -0.73083 0.00000 0.00000 0.00000 -0.73083 0.00000 0.00000 -0.73083 0.00000 0.00000 0.00000 1.46166 0.00000 0.00000 1.46166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.51713 *10**21 V / m**2 V20 TOT/SRF= 0.44785 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25857 0.00000 0.00000 -0.25857 0.00000 0.00000 0.00000 -0.25857 0.00000 0.00000 -0.25857 0.00000 0.00000 0.00000 0.51713 0.00000 0.00000 0.51713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28085E+00 :EFG003: EFG = -2.61315 *10**21 V / m**2 V20 TOT/SRF= -2.26305 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30657 0.00000 0.00000 1.30657 0.00000 0.00000 0.00000 1.30657 0.00000 0.00000 1.30657 0.00000 0.00000 0.00000 -2.61315 0.00000 0.00000 -2.61315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.548 0.000 0.000 -511.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059912E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9518357E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9518357E-03 :DEN : DENSITY INTEGRALS = -8590.145583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37699 -0.37699 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07099 -0.37699 -0.69400 v5,v5c,v5x -1.07099 -0.37699 -0.69400 :VZERY:v0,v0c,v0x -1.78137 -1.01763 -0.76374 v5,v5c,v5x -1.78137 -1.01763 -0.76374 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204006 -3.4204006 -3.4148086 -3.4148086 -3.4128101 :EIG00006: -3.4115929 -2.0540901 -2.0434925 -2.0434925 -2.0434301 :EIG00011: -2.0434301 -2.0430750 -2.0428755 -2.0426707 -2.0424805 :EIG00016: -2.0420467 -2.0420132 -0.7354848 -0.7293034 -0.7293034 :EIG00021: -0.3699410 -0.2423263 0.1316660 0.2491354 0.2662987 :EIG00026: 0.2662987 0.3113232 0.3429042 0.3429042 0.4178605 :EIG00031: 0.4219697 0.4637187 0.4838268 0.4838268 0.5091563 :EIG00036: 0.6198563 0.6826600 0.6826600 0.7244146 0.7259758 :EIG00041: 0.8573751 0.8820577 0.8843035 0.9360810 0.9502366 :EIG00046: 0.9502366 1.1346769 1.2025574 1.2025574 1.2270221 :EIG00051: 1.2621999 1.2621999 1.4221871 1.4221871 1.4360159 :EIG00056: 1.4367420 1.4530084 1.5245690 1.5662773 1.8144588 :EIG00061: 1.8927495 1.9162687 1.9563631 1.9563631 1.9976041 :EIG00066: 1.9976041 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262732 0.298600 2.00000000 :BAN00027: 27 0.275960 0.319249 2.00000000 :BAN00028: 28 0.300330 0.350712 2.00000000 :BAN00029: 29 0.326028 0.381825 2.00000000 :BAN00030: 30 0.360315 0.420738 2.00000000 :BAN00031: 31 0.366637 0.463810 2.00000000 :BAN00032: 32 0.394860 0.473699 2.00000000 :BAN00033: 33 0.410688 0.493007 1.95034679 :BAN00034: 34 0.429066 0.503626 1.81207543 :BAN00035: 35 0.445778 0.571140 0.17842127 :BAN00036: 36 0.446403 0.629304 0.05915652 :BAN00037: 37 0.532896 0.682802 0.00000000 :BAN00038: 38 0.534273 0.714844 0.00000000 :BAN00039: 39 0.673468 0.815713 0.00000000 :BAN00040: 40 0.725976 0.865046 0.00000000 :BAN00041: 41 0.808626 0.942262 0.00000000 Energy to separate low and high energystates: 0.08167 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97494 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56831 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1992 0.0286 2.1284 4.3195 0.0000 1.2666 1.2802 1.1738 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3755 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2329 0.3822 0.2679 6.1233 0.4008 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.540165 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5284 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4634 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5835 0.2690 0.0625 0.3833 0.0106 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.525116 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846588 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7329 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2121 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574623 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191059382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314420078 Ry :2S 001: 2S -59.239933255 Ry :2PP001: 2P* -50.942004336 Ry :2P 001: 2P -50.024593815 Ry :3S 001: 3S -5.909322003 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.727 0.000 0.000 394.727 :1S 002: 1S -860.146626779 Ry :2S 002: 2S -108.279328160 Ry :2PP002: 2P* -96.635834842 Ry :2P 002: 2P -93.948556991 Ry :3S 002: 3S -13.036875253 Ry :3PP002: 3P* -9.125859641 Ry :3P 002: 3P -8.756829145 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954953649 Ry :2S 003: 2S -157.564009655 Ry :2PP003: 2P* -143.302458214 Ry :2P 003: 2P -138.274413841 Ry :3S 003: 3S -23.562203556 Ry :3PP003: 3P* -18.383417697 Ry :3P 003: 3P -17.612629270 Ry :3DD003: 3D* -8.525680749 Ry :3D 003: 3D -8.391176534 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945166 0.000000 14883.094341 14889.039507 :RTO002: 2 39.203980 0.000000 34991.543481 35030.747461 :RTO003: 3 135.880170 0.000000 59854.077155 59989.957325 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465343 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3694976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001907 :DIS : CHARGE DISTANCE ( 0.0005938 for atom 1 spin 1) 0.0003043 :BIG check (qbig,qrms,qtot) 0.198D-03 0.274D-03 0.304D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06968 DISTAN 0.0000744 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0001676 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9233 Expected 0.3834 Next 0.3809 All 0.8776 :INFO : Bounds 0.167D+00 0.200D+00 0.263D+00 0.167D+00 :DIRM : MEMORY 8/8 RESCALE 4.661 RED 0.923 PRED 0.383 NEXT 0.381 :INFO : DMIXM and Projections 0.167D+00 0.381D+00 :DIRP : |BROYD|= 0.482D-03 |PRATT|= 0.294D-03 ANGLE= 124.0 DEGREES :DIRB : |BROYD|= 0.150D-02 |PRATT|= 0.131D-02 ANGLE= 144.0 DEGREES MSEC1 MIXING SCHEME WITH 0.167 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3696946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467922 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910790 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.821 0.000 0.000 -116.821 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.821 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46563E+00 :EFG001: EFG = 1.46032 *10**21 V / m**2 V20 TOT/SRF= 1.26467 -0.02721 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73016 0.00000 0.00000 -0.73016 0.00000 0.00000 0.00000 -0.73016 0.00000 0.00000 -0.73016 0.00000 0.00000 0.00000 1.46032 0.00000 0.00000 1.46032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.51253 *10**21 V / m**2 V20 TOT/SRF= 0.44387 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25627 0.00000 0.00000 -0.25627 0.00000 0.00000 0.00000 -0.25627 0.00000 0.00000 -0.25627 0.00000 0.00000 0.00000 0.51253 0.00000 0.00000 0.51253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28087E+00 :EFG003: EFG = -2.61200 *10**21 V / m**2 V20 TOT/SRF= -2.26206 -0.04133 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30600 0.00000 0.00000 1.30600 0.00000 0.00000 0.00000 1.30600 0.00000 0.00000 1.30600 0.00000 0.00000 0.00000 -2.61200 0.00000 0.00000 -2.61200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.379 0.000 0.000 -510.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058837E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9514195E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9514195E-03 :DEN : DENSITY INTEGRALS = -8590.139462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37698 -0.37698 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07098 -0.37698 -0.69400 v5,v5c,v5x -1.07098 -0.37698 -0.69400 :VZERY:v0,v0c,v0x -1.78138 -1.01763 -0.76375 v5,v5c,v5x -1.78138 -1.01763 -0.76375 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204922 -3.4204922 -3.4149006 -3.4149006 -3.4128779 :EIG00006: -3.4116608 -2.0540618 -2.0435375 -2.0435375 -2.0434750 :EIG00011: -2.0434750 -2.0431201 -2.0429206 -2.0427155 -2.0425253 :EIG00016: -2.0420917 -2.0420583 -0.7354606 -0.7292747 -0.7292747 :EIG00021: -0.3699600 -0.2423489 0.1316444 0.2490909 0.2662568 :EIG00026: 0.2662568 0.3112553 0.3428718 0.3428718 0.4178148 :EIG00031: 0.4219179 0.4636353 0.4837802 0.4837802 0.5090709 :EIG00036: 0.6198677 0.6826225 0.6826225 0.7244128 0.7259409 :EIG00041: 0.8573466 0.8820639 0.8842821 0.9360995 0.9502458 :EIG00046: 0.9502458 1.1346763 1.2025426 1.2025426 1.2270035 :EIG00051: 1.2621901 1.2621901 1.4221801 1.4221801 1.4360118 :EIG00056: 1.4367353 1.4530024 1.5245602 1.5662530 1.8144668 :EIG00061: 1.8927484 1.9162799 1.9563608 1.9563608 1.9976027 :EIG00066: 1.9976027 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262691 0.298570 2.00000000 :BAN00027: 27 0.275923 0.319223 2.00000000 :BAN00028: 28 0.300290 0.350663 2.00000000 :BAN00029: 29 0.325992 0.381759 2.00000000 :BAN00030: 30 0.360266 0.420684 2.00000000 :BAN00031: 31 0.366590 0.463727 2.00000000 :BAN00032: 32 0.394803 0.473676 2.00000000 :BAN00033: 33 0.410631 0.492960 1.95038040 :BAN00034: 34 0.429010 0.503580 1.81206613 :BAN00035: 35 0.445726 0.571097 0.17842006 :BAN00036: 36 0.446339 0.629311 0.05913341 :BAN00037: 37 0.532827 0.682765 0.00000000 :BAN00038: 38 0.534205 0.714806 0.00000000 :BAN00039: 39 0.673427 0.815711 0.00000000 :BAN00040: 40 0.725941 0.865036 0.00000000 :BAN00041: 41 0.808616 0.942264 0.00000000 Energy to separate low and high energystates: 0.08164 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97489 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56825 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1996 0.0286 2.1284 4.3195 0.0000 1.2666 1.2804 1.1739 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3756 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2679 6.1237 0.4007 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.546563 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5284 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0429 0.0003 -2.0019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5835 0.2690 0.0625 0.3833 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.525698 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846475 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7329 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2715 0.2120 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.575502 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.193923691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314516539 Ry :2S 001: 2S -59.240047912 Ry :2PP001: 2P* -50.942117380 Ry :2P 001: 2P -50.024706990 Ry :3S 001: 3S -5.909409648 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.006 0.000 0.000 394.006 :1S 002: 1S -860.146675786 Ry :2S 002: 2S -108.279373947 Ry :2PP002: 2P* -96.635880957 Ry :2P 002: 2P -93.948603058 Ry :3S 002: 3S -13.036921382 Ry :3PP002: 3P* -9.125905671 Ry :3P 002: 3P -8.756875159 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954916879 Ry :2S 003: 2S -157.563975376 Ry :2PP003: 2P* -143.302423352 Ry :2P 003: 2P -138.274379070 Ry :3S 003: 3S -23.562174935 Ry :3PP003: 3P* -18.383388964 Ry :3P 003: 3P -17.612600616 Ry :3DD003: 3D* -8.525651737 Ry :3D 003: 3D -8.391147552 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945143 0.000000 14883.094104 14889.039247 :RTO002: 2 39.204551 0.000000 34991.543712 35030.748263 :RTO003: 3 135.879473 0.000000 59854.077707 59989.957180 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464212 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3696946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467922 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000955 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003034 :DIS : CHARGE DISTANCE ( 0.0010824 for atom 1 spin 1) 0.0005318 :BIG check (qbig,qrms,qtot) 0.361D-03 0.495D-03 0.532D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06960 DISTAN 0.0000940 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002776 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.4737 Expected 0.3809 Next 0.2695 All 1.6392 :INFO : Bounds 0.102D+00 0.200D+00 0.371D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.671 RED 1.474 PRED 0.381 NEXT 0.269 :INFO : DMIXM and Projections 0.102D+00 0.269D+00 :DIRP : |BROYD|= 0.462D-03 |PRATT|= 0.227D-03 ANGLE= 42.4 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.131D-02 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.373 0.000 0.000 -116.373 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.373 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46561E+00 :EFG001: EFG = 1.45769 *10**21 V / m**2 V20 TOT/SRF= 1.26239 -0.02718 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72884 0.00000 0.00000 -0.72884 0.00000 0.00000 0.00000 -0.72884 0.00000 0.00000 -0.72884 0.00000 0.00000 0.00000 1.45769 0.00000 0.00000 1.45769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25425E+00 :EFG002: EFG = 0.51813 *10**21 V / m**2 V20 TOT/SRF= 0.44871 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25907 0.00000 0.00000 -0.25907 0.00000 0.00000 0.00000 -0.25907 0.00000 0.00000 -0.25907 0.00000 0.00000 0.00000 0.51813 0.00000 0.00000 0.51813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28087E+00 :EFG003: EFG = -2.60792 *10**21 V / m**2 V20 TOT/SRF= -2.25852 -0.04131 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30396 0.00000 0.00000 1.30396 0.00000 0.00000 0.00000 1.30396 0.00000 0.00000 1.30396 0.00000 0.00000 0.00000 -2.60792 0.00000 0.00000 -2.60792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.525 0.000 0.000 -511.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111422E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111422E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9509438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9509438E-03 :DEN : DENSITY INTEGRALS = -8590.144741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37697 -0.37697 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07098 -0.37697 -0.69401 v5,v5c,v5x -1.07098 -0.37697 -0.69401 :VZERY:v0,v0c,v0x -1.78137 -1.01763 -0.76375 v5,v5c,v5x -1.78137 -1.01763 -0.76375 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204115 -3.4204115 -3.4148194 -3.4148194 -3.4128130 :EIG00006: -3.4115957 -2.0540708 -2.0435096 -2.0435096 -2.0434472 :EIG00011: -2.0434472 -2.0430922 -2.0428927 -2.0426879 -2.0424977 :EIG00016: -2.0420638 -2.0420303 -0.7354705 -0.7292822 -0.7292822 :EIG00021: -0.3699493 -0.2423347 0.1316635 0.2491259 0.2662903 :EIG00026: 0.2662903 0.3113107 0.3428958 0.3428958 0.4178566 :EIG00031: 0.4219635 0.4637062 0.4838198 0.4838198 0.5091441 :EIG00036: 0.6198653 0.6826564 0.6826564 0.7244131 0.7259696 :EIG00041: 0.8573687 0.8820647 0.8842977 0.9360990 0.9502439 :EIG00046: 0.9502439 1.1346763 1.2025541 1.2025541 1.2270218 :EIG00051: 1.2621991 1.2621991 1.4221868 1.4221868 1.4360122 :EIG00056: 1.4367409 1.4530062 1.5245678 1.5662702 1.8144600 :EIG00061: 1.8927491 1.9162796 1.9563641 1.9563641 1.9976029 :EIG00066: 1.9976029 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262723 0.298592 2.00000000 :BAN00027: 27 0.275952 0.319241 2.00000000 :BAN00028: 28 0.300323 0.350703 2.00000000 :BAN00029: 29 0.326019 0.381814 2.00000000 :BAN00030: 30 0.360307 0.420732 2.00000000 :BAN00031: 31 0.366630 0.463798 2.00000000 :BAN00032: 32 0.394852 0.473697 2.00000000 :BAN00033: 33 0.410681 0.493000 1.95035747 :BAN00034: 34 0.429060 0.503621 1.81207765 :BAN00035: 35 0.445770 0.571135 0.17842242 :BAN00036: 36 0.446396 0.629313 0.05915888 :BAN00037: 37 0.532888 0.682799 0.00000000 :BAN00038: 38 0.534264 0.714838 0.00000000 :BAN00039: 39 0.673461 0.815717 0.00000000 :BAN00040: 40 0.725970 0.865048 0.00000000 :BAN00041: 41 0.808626 0.942268 0.00000000 Energy to separate low and high energystates: 0.08166 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97493 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56830 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079545 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4479 6.1992 0.0286 2.1284 4.3195 0.0000 1.2666 1.2803 1.1738 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3755 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3822 0.2679 6.1233 0.4008 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.542493 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5284 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4634 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5835 0.2690 0.0625 0.3833 0.0106 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.525269 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846554 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7329 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2121 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574200 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191571944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314421930 Ry :2S 001: 2S -59.239932784 Ry :2PP001: 2P* -50.942003998 Ry :2P 001: 2P -50.024593471 Ry :3S 001: 3S -5.909329681 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.751 0.000 0.000 394.751 :1S 002: 1S -860.146655877 Ry :2S 002: 2S -108.279354057 Ry :2PP002: 2P* -96.635861346 Ry :2P 002: 2P -93.948583414 Ry :3S 002: 3S -13.036893029 Ry :3PP002: 3P* -9.125877338 Ry :3P 002: 3P -8.756846688 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954935901 Ry :2S 003: 2S -157.563991693 Ry :2PP003: 2P* -143.302440284 Ry :2P 003: 2P -138.274395905 Ry :3S 003: 3S -23.562185132 Ry :3PP003: 3P* -18.383399274 Ry :3P 003: 3P -17.612610829 Ry :3DD003: 3D* -8.525662314 Ry :3D 003: 3D -8.391158094 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945236 0.000000 14883.094063 14889.039299 :RTO002: 2 39.204199 0.000000 34991.543772 35030.747971 :RTO003: 3 135.879913 0.000000 59854.077342 59989.957255 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3646636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002267 :DIS : CHARGE DISTANCE ( 0.0006192 for atom 1 spin 1) 0.0003273 :BIG check (qbig,qrms,qtot) 0.206D-03 0.289D-03 0.327D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06967 DISTAN 0.0000757 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0001719 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.7182 Expected 0.2695 Next 0.2459 All 0.6254 :INFO : Bounds 0.163D+00 0.200D+00 0.407D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 4.625 RED 0.718 PRED 0.269 NEXT 0.246 :INFO : DMIXM and Projections 0.163D+00 0.246D+00 :DIRP : |BROYD|= 0.531D-03 |PRATT|= 0.289D-03 ANGLE= 98.9 DEGREES :DIRB : |BROYD|= 0.165D-02 |PRATT|= 0.131D-02 ANGLE= 133.2 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3696724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778992 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.774 0.000 0.000 -116.774 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.774 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.774000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46564E+00 :EFG001: EFG = 1.46485 *10**21 V / m**2 V20 TOT/SRF= 1.26860 -0.02721 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73242 0.00000 0.00000 -0.73242 0.00000 0.00000 0.00000 -0.73242 0.00000 0.00000 -0.73242 0.00000 0.00000 0.00000 1.46485 0.00000 0.00000 1.46485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25425E+00 :EFG002: EFG = 0.50671 *10**21 V / m**2 V20 TOT/SRF= 0.43882 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25335 0.00000 0.00000 -0.25335 0.00000 0.00000 0.00000 -0.25335 0.00000 0.00000 -0.25335 0.00000 0.00000 0.00000 0.50671 0.00000 0.00000 0.50671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28086E+00 :EFG003: EFG = -2.61810 *10**21 V / m**2 V20 TOT/SRF= -2.26734 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30905 0.00000 0.00000 1.30905 0.00000 0.00000 0.00000 1.30905 0.00000 0.00000 1.30905 0.00000 0.00000 0.00000 -2.61810 0.00000 0.00000 -2.61810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.143 0.000 0.000 -510.143 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058655E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523026E-03 :DEN : DENSITY INTEGRALS = -8590.138910 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37700 -0.37700 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07099 -0.37700 -0.69399 v5,v5c,v5x -1.07099 -0.37700 -0.69399 :VZERY:v0,v0c,v0x -1.78138 -1.01763 -0.76374 v5,v5c,v5x -1.78138 -1.01763 -0.76374 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4205149 -3.4205149 -3.4149235 -3.4149235 -3.4129022 :EIG00006: -3.4116851 -2.0540752 -2.0435206 -2.0435206 -2.0434581 :EIG00011: -2.0434581 -2.0431046 -2.0429051 -2.0426980 -2.0425078 :EIG00016: -2.0420761 -2.0420427 -0.7354687 -0.7292911 -0.7292911 :EIG00021: -0.3699520 -0.2423412 0.1316439 0.2490879 0.2662517 :EIG00026: 0.2662517 0.3112439 0.3428716 0.3428716 0.4178006 :EIG00031: 0.4219024 0.4636188 0.4837707 0.4837707 0.5090516 :EIG00036: 0.6198582 0.6826153 0.6826153 0.7244162 0.7259410 :EIG00041: 0.8573452 0.8820585 0.8842796 0.9360835 0.9502398 :EIG00046: 0.9502398 1.1346747 1.2025438 1.2025438 1.2270013 :EIG00051: 1.2621898 1.2621898 1.4221780 1.4221780 1.4360155 :EIG00056: 1.4367352 1.4530054 1.5245561 1.5662529 1.8144705 :EIG00061: 1.8927518 1.9162693 1.9563593 1.9563593 1.9976032 :EIG00066: 1.9976032 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262686 0.298569 2.00000000 :BAN00027: 27 0.275919 0.319225 2.00000000 :BAN00028: 28 0.300285 0.350656 2.00000000 :BAN00029: 29 0.325990 0.381746 2.00000000 :BAN00030: 30 0.360257 0.420669 2.00000000 :BAN00031: 31 0.366580 0.463710 2.00000000 :BAN00032: 32 0.394792 0.473671 2.00000000 :BAN00033: 33 0.410616 0.492951 1.95038793 :BAN00034: 34 0.428995 0.503570 1.81206918 :BAN00035: 35 0.445718 0.571088 0.17842635 :BAN00036: 36 0.446324 0.629301 0.05911653 :BAN00037: 37 0.532810 0.682758 0.00000000 :BAN00038: 38 0.534188 0.714805 0.00000000 :BAN00039: 39 0.673421 0.815707 0.00000000 :BAN00040: 40 0.725941 0.865030 0.00000000 :BAN00041: 41 0.808613 0.942258 0.00000000 Energy to separate low and high energystates: 0.08164 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97488 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56824 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1997 0.0286 2.1284 4.3195 0.0000 1.2667 1.2804 1.1739 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3756 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2679 6.1238 0.4007 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.545989 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0429 0.0003 -2.0019 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5834 0.2690 0.0625 0.3833 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.526352 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846478 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7329 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2715 0.2120 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576236 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.194119373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314564017 Ry :2S 001: 2S -59.240098435 Ry :2PP001: 2P* -50.942167988 Ry :2P 001: 2P -50.024757579 Ry :3S 001: 3S -5.909434912 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.810 0.000 0.000 393.810 :1S 002: 1S -860.146653089 Ry :2S 002: 2S -108.279353161 Ry :2PP002: 2P* -96.635859856 Ry :2P 002: 2P -93.948581997 Ry :3S 002: 3S -13.036904356 Ry :3PP002: 3P* -9.125888712 Ry :3P 002: 3P -8.756858286 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954903437 Ry :2S 003: 2S -157.563967769 Ry :2PP003: 2P* -143.302414602 Ry :2P 003: 2P -138.274370511 Ry :3S 003: 3S -23.562179380 Ry :3PP003: 3P* -18.383393252 Ry :3P 003: 3P -17.612605162 Ry :3DD003: 3D* -8.525655745 Ry :3D 003: 3D -8.391151653 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945076 0.000000 14883.094280 14889.039356 :RTO002: 2 39.204215 0.000000 34991.543634 35030.747849 :RTO003: 3 135.879467 0.000000 59854.077498 59989.956965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3640077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0791374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138949 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3696724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778992 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012628 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002941 :DIS : CHARGE DISTANCE ( 0.0012628 for atom 1 spin 1) 0.0005906 :BIG check (qbig,qrms,qtot) 0.421D-03 0.573D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06964 DISTAN 0.0000861 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003122 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 1.5149 Expected 0.2459 Next 0.0500 All 1.7883 :INFO : Bounds 0.912D-01 0.200D+00 0.200D+01 0.912D-01 :DIRM : MEMORY 8/8 RESCALE 4.688 RED 1.515 PRED 0.246 NEXT 0.050 :INFO : DMIXM and Projections 0.912D-01 0.500D-01 :DIRP : |BROYD|= 0.117D-02 |PRATT|= 0.186D-03 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.428D-02 |PRATT|= 0.131D-02 ANGLE= 53.7 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.333 0.000 0.000 -116.333 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.333 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.46943 *10**21 V / m**2 V20 TOT/SRF= 1.27256 -0.02709 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73471 0.00000 0.00000 -0.73471 0.00000 0.00000 0.00000 -0.73471 0.00000 0.00000 -0.73471 0.00000 0.00000 0.00000 1.46943 0.00000 0.00000 1.46943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25429E+00 :EFG002: EFG = 0.51232 *10**21 V / m**2 V20 TOT/SRF= 0.44368 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25616 0.00000 0.00000 -0.25616 0.00000 0.00000 0.00000 -0.25616 0.00000 0.00000 -0.25616 0.00000 0.00000 0.00000 0.51232 0.00000 0.00000 0.51232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28079E+00 :EFG003: EFG = -2.62068 *10**21 V / m**2 V20 TOT/SRF= -2.26957 -0.04145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31034 0.00000 0.00000 1.31034 0.00000 0.00000 0.00000 1.31034 0.00000 0.00000 1.31034 0.00000 0.00000 0.00000 -2.62068 0.00000 0.00000 -2.62068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.854 0.000 0.000 -511.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529736E-03 :DEN : DENSITY INTEGRALS = -8590.149694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37706 -0.37706 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07104 -0.37706 -0.69397 v5,v5c,v5x -1.07104 -0.37706 -0.69397 :VZERY:v0,v0c,v0x -1.78136 -1.01763 -0.76373 v5,v5c,v5x -1.78136 -1.01763 -0.76373 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203397 -3.4203397 -3.4147477 -3.4147477 -3.4127740 :EIG00006: -3.4115568 -2.0541397 -2.0434425 -2.0434425 -2.0433800 :EIG00011: -2.0433800 -2.0430282 -2.0428287 -2.0426198 -2.0424294 :EIG00016: -2.0419994 -2.0419660 -0.7355213 -0.7293595 -0.7293595 :EIG00021: -0.3699107 -0.2422961 0.1316858 0.2491820 0.2663356 :EIG00026: 0.2663356 0.3113818 0.3429382 0.3429382 0.4178839 :EIG00031: 0.4219993 0.4637834 0.4838639 0.4838639 0.5092160 :EIG00036: 0.6198181 0.6826810 0.6826810 0.7244219 0.7260068 :EIG00041: 0.8574078 0.8820405 0.8843218 0.9360317 0.9502192 :EIG00046: 0.9502192 1.1346712 1.2025730 1.2025730 1.2270300 :EIG00051: 1.2622081 1.2622081 1.4221904 1.4221904 1.4360223 :EIG00056: 1.4367473 1.4530228 1.5245666 1.5663030 1.8144657 :EIG00061: 1.8927667 1.9162322 1.9563634 1.9563634 1.9976094 :EIG00066: 1.9976094 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262768 0.298625 2.00000000 :BAN00027: 27 0.275992 0.319279 2.00000000 :BAN00028: 28 0.300366 0.350757 2.00000000 :BAN00029: 29 0.326062 0.381878 2.00000000 :BAN00030: 30 0.360354 0.420771 2.00000000 :BAN00031: 31 0.366676 0.463875 2.00000000 :BAN00032: 32 0.394902 0.473713 2.00000000 :BAN00033: 33 0.410726 0.493046 1.95030674 :BAN00034: 34 0.429103 0.503654 1.81209981 :BAN00035: 35 0.445820 0.571168 0.17843419 :BAN00036: 36 0.446449 0.629269 0.05915925 :BAN00037: 37 0.532941 0.682823 0.00000000 :BAN00038: 38 0.534317 0.714878 0.00000000 :BAN00039: 39 0.673496 0.815712 0.00000000 :BAN00040: 40 0.726007 0.865041 0.00000000 :BAN00041: 41 0.808627 0.942247 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97498 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2666 1.2801 1.1737 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2329 0.3822 0.2680 6.1230 0.4009 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.533706 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5284 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5835 0.2690 0.0625 0.3834 0.0106 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.525229 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846715 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.188808839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314402880 Ry :2S 001: 2S -59.239900666 Ry :2PP001: 2P* -50.941973891 Ry :2P 001: 2P -50.024563178 Ry :3S 001: 3S -5.909269162 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.880 0.000 0.000 394.880 :1S 002: 1S -860.146582081 Ry :2S 002: 2S -108.279284674 Ry :2PP002: 2P* -96.635791466 Ry :2P 002: 2P -93.948513602 Ry :3S 002: 3S -13.036825171 Ry :3PP002: 3P* -9.125809643 Ry :3P 002: 3P -8.756779071 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954947105 Ry :2S 003: 2S -157.564014743 Ry :2PP003: 2P* -143.302461127 Ry :2P 003: 2P -138.274417121 Ry :3S 003: 3S -23.562232036 Ry :3PP003: 3P* -18.383445910 Ry :3P 003: 3P -17.612658024 Ry :3DD003: 3D* -8.525708559 Ry :3D 003: 3D -8.391204537 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944982 0.000000 14883.094775 14889.039757 :RTO002: 2 39.203152 0.000000 34991.543582 35030.746735 :RTO003: 3 135.880843 0.000000 59854.076152 59989.956995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140085 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466609 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000248 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000593 :DIS : CHARGE DISTANCE ( 0.0003461 for atom 1 spin 1) 0.0001603 :BIG check (qbig,qrms,qtot) 0.115D-03 0.156D-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 13.06987 DISTAN 0.0000282 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000828 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.2981 Expected 0.0500 Next 0.1809 All 0.2667 :INFO : Bounds 0.182D+00 0.200D+00 0.553D+00 0.182D+00 :DIRM : MEMORY 8/8 RESCALE 4.821 RED 0.298 PRED 0.050 NEXT 0.181 :INFO : DMIXM and Projections 0.182D+00 0.181D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.126D-03 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.708D-03 |PRATT|= 0.700D-03 ANGLE= 51.7 DEGREES MSEC1 MIXING SCHEME WITH 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467383 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.974 0.000 0.000 -116.974 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.974 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.974000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.46975 *10**21 V / m**2 V20 TOT/SRF= 1.27284 -0.02707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73487 0.00000 0.00000 -0.73487 0.00000 0.00000 0.00000 -0.73487 0.00000 0.00000 -0.73487 0.00000 0.00000 0.00000 1.46975 0.00000 0.00000 1.46975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.51262 *10**21 V / m**2 V20 TOT/SRF= 0.44394 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25631 0.00000 0.00000 -0.25631 0.00000 0.00000 0.00000 -0.25631 0.00000 0.00000 -0.25631 0.00000 0.00000 0.00000 0.51262 0.00000 0.00000 0.51262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62111 *10**21 V / m**2 V20 TOT/SRF= -2.26995 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31056 0.00000 0.00000 1.31056 0.00000 0.00000 0.00000 1.31056 0.00000 0.00000 1.31056 0.00000 0.00000 0.00000 -2.62111 0.00000 0.00000 -2.62111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.097 0.000 0.000 -512.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4116614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4116614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9530488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9530488E-03 :DEN : DENSITY INTEGRALS = -8590.151745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07104 -0.37707 -0.69397 v5,v5c,v5x -1.07104 -0.37707 -0.69397 :VZERY:v0,v0c,v0x -1.78135 -1.01763 -0.76372 v5,v5c,v5x -1.78135 -1.01763 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203104 -3.4203104 -3.4147182 -3.4147182 -3.4127490 :EIG00006: -3.4115318 -2.0541480 -2.0434274 -2.0434274 -2.0433649 :EIG00011: -2.0433649 -2.0430136 -2.0428141 -2.0426047 -2.0424144 :EIG00016: -2.0419848 -2.0419513 -0.7355282 -0.7293681 -0.7293681 :EIG00021: -0.3699048 -0.2422896 0.1316928 0.2491967 0.2663496 :EIG00026: 0.2663496 0.3114038 0.3429488 0.3429488 0.4178993 :EIG00031: 0.4220170 0.4638101 0.4838800 0.4838800 0.5092427 :EIG00036: 0.6198132 0.6826925 0.6826925 0.7244229 0.7260172 :EIG00041: 0.8574178 0.8820391 0.8843289 0.9360255 0.9502167 :EIG00046: 0.9502167 1.1346711 1.2025775 1.2025775 1.2270351 :EIG00051: 1.2622111 1.2622111 1.4221926 1.4221926 1.4360228 :EIG00056: 1.4367492 1.4530260 1.5245683 1.5663108 1.8144652 :EIG00061: 1.8927691 1.9162279 1.9563642 1.9563642 1.9976104 :EIG00066: 1.9976104 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262782 0.298634 2.00000000 :BAN00027: 27 0.276004 0.319287 2.00000000 :BAN00028: 28 0.300379 0.350774 2.00000000 :BAN00029: 29 0.326073 0.381900 2.00000000 :BAN00030: 30 0.360371 0.420790 2.00000000 :BAN00031: 31 0.366692 0.463902 2.00000000 :BAN00032: 32 0.394921 0.473720 2.00000000 :BAN00033: 33 0.410746 0.493063 1.95029348 :BAN00034: 34 0.429122 0.503669 1.81210104 :BAN00035: 35 0.445836 0.571181 0.17843638 :BAN00036: 36 0.446471 0.629265 0.05916910 :BAN00037: 37 0.532964 0.682835 0.00000000 :BAN00038: 38 0.534339 0.714889 0.00000000 :BAN00039: 39 0.673509 0.815714 0.00000000 :BAN00040: 40 0.726017 0.865044 0.00000000 :BAN00041: 41 0.808630 0.942247 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97500 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56837 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079048 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1987 0.0286 2.1284 4.3195 0.0000 1.2666 1.2800 1.1737 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2329 0.3822 0.2680 6.1228 0.4009 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.532768 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5284 1.0676 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2774 1.5835 0.2690 0.0625 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.525037 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846752 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.574995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187854992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314371394 Ry :2S 001: 2S -59.239863378 Ry :2PP001: 2P* -50.941937126 Ry :2P 001: 2P -50.024526370 Ry :3S 001: 3S -5.909240050 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.038 0.000 0.000 395.038 :1S 002: 1S -860.146561007 Ry :2S 002: 2S -108.279265860 Ry :2PP002: 2P* -96.635772297 Ry :2P 002: 2P -93.948494481 Ry :3S 002: 3S -13.036809791 Ry :3PP002: 3P* -9.125794314 Ry :3P 002: 3P -8.756763811 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954962577 Ry :2S 003: 2S -157.564028753 Ry :2PP003: 2P* -143.302475438 Ry :2P 003: 2P -138.274431383 Ry :3S 003: 3S -23.562242594 Ry :3PP003: 3P* -18.383456515 Ry :3P 003: 3P -17.612668556 Ry :3DD003: 3D* -8.525719268 Ry :3D 003: 3D -8.391215220 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944979 0.000000 14883.094762 14889.039741 :RTO002: 2 39.202988 0.000000 34991.543440 35030.746427 :RTO003: 3 135.881085 0.000000 59854.076165 59989.957250 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3654211 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140311 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467383 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0001799 for atom 1 spin 1) 0.0000863 :BIG check (qbig,qrms,qtot) 0.600D-04 0.815D-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 13.06991 DISTAN 0.0000188 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000422 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.5924 Expected 0.1809 Next 0.1720 All 0.5152 :INFO : Bounds 0.354D+00 0.200D+00 0.582D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.899 RED 0.592 PRED 0.181 NEXT 0.172 :INFO : DMIXM and Projections 0.200D+00 0.172D+00 :DIRP : |BROYD|= 0.310D-03 |PRATT|= 0.932D-04 ANGLE= 14.3 DEGREES :DIRB : |BROYD|= 0.754D-03 |PRATT|= 0.396D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691596 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140425 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467387 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.059 0.000 0.000 -117.059 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.059 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47110 *10**21 V / m**2 V20 TOT/SRF= 1.27401 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73555 0.00000 0.00000 -0.73555 0.00000 0.00000 0.00000 -0.73555 0.00000 0.00000 -0.73555 0.00000 0.00000 0.00000 1.47110 0.00000 0.00000 1.47110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.51052 *10**21 V / m**2 V20 TOT/SRF= 0.44213 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25526 0.00000 0.00000 -0.25526 0.00000 0.00000 0.00000 -0.25526 0.00000 0.00000 -0.25526 0.00000 0.00000 0.00000 0.51052 0.00000 0.00000 0.51052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62340 *10**21 V / m**2 V20 TOT/SRF= -2.27193 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31170 0.00000 0.00000 1.31170 0.00000 0.00000 0.00000 1.31170 0.00000 0.00000 1.31170 0.00000 0.00000 0.00000 -2.62340 0.00000 0.00000 -2.62340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.167 0.000 0.000 -512.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9533569E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9533569E-03 :DEN : DENSITY INTEGRALS = -8590.154146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76372 v5,v5c,v5x -1.78134 -1.01763 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202805 -3.4202805 -3.4146881 -3.4146881 -3.4127206 :EIG00006: -3.4115033 -2.0541583 -2.0434057 -2.0434057 -2.0433432 :EIG00011: -2.0433432 -2.0429928 -2.0427933 -2.0425828 -2.0423924 :EIG00016: -2.0419638 -2.0419303 -0.7355363 -0.7293785 -0.7293785 :EIG00021: -0.3698979 -0.2422820 0.1317002 0.2492119 0.2663651 :EIG00026: 0.2663651 0.3114264 0.3429606 0.3429606 0.4179165 :EIG00031: 0.4220371 0.4638371 0.4838976 0.4838976 0.5092697 :EIG00036: 0.6198081 0.6827046 0.6827046 0.7244247 0.7260279 :EIG00041: 0.8574284 0.8820381 0.8843371 0.9360176 0.9502137 :EIG00046: 0.9502137 1.1346718 1.2025822 1.2025822 1.2270404 :EIG00051: 1.2622141 1.2622141 1.4221947 1.4221947 1.4360233 :EIG00056: 1.4367513 1.4530309 1.5245696 1.5663193 1.8144655 :EIG00061: 1.8927720 1.9162228 1.9563647 1.9563647 1.9976116 :EIG00066: 1.9976116 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262797 0.298644 2.00000000 :BAN00027: 27 0.276018 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381923 2.00000000 :BAN00030: 30 0.360389 0.420811 2.00000000 :BAN00031: 31 0.366710 0.463929 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410767 0.493080 1.95027893 :BAN00034: 34 0.429143 0.503685 1.81209899 :BAN00035: 35 0.445853 0.571196 0.17844094 :BAN00036: 36 0.446494 0.629262 0.05918114 :BAN00037: 37 0.532987 0.682847 0.00000000 :BAN00038: 38 0.534362 0.714901 0.00000000 :BAN00039: 39 0.673523 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942246 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56839 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1986 0.0286 2.1284 4.3195 0.0000 1.2665 1.2800 1.1737 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2329 0.3822 0.2680 6.1227 0.4009 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.532785 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.596010.0215 0.0110 0.5284 1.0676 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2775 1.5836 0.2691 0.0625 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.524862 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846794 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2716 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575115 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186732369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314339287 Ry :2S 001: 2S -59.239825495 Ry :2PP001: 2P* -50.941899769 Ry :2P 001: 2P -50.024488970 Ry :3S 001: 3S -5.909209276 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.089 0.000 0.000 395.089 :1S 002: 1S -860.146522392 Ry :2S 002: 2S -108.279232429 Ry :2PP002: 2P* -96.635737940 Ry :2P 002: 2P -93.948460246 Ry :3S 002: 3S -13.036787423 Ry :3PP002: 3P* -9.125772042 Ry :3P 002: 3P -8.756741744 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954992054 Ry :2S 003: 2S -157.564054639 Ry :2PP003: 2P* -143.302502010 Ry :2P 003: 2P -138.274457838 Ry :3S 003: 3S -23.562260433 Ry :3PP003: 3P* -18.383474443 Ry :3P 003: 3P -17.612686291 Ry :3DD003: 3D* -8.525737353 Ry :3D 003: 3D -8.391233237 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944971 0.000000 14883.094671 14889.039642 :RTO002: 2 39.202763 0.000000 34991.543114 35030.745877 :RTO003: 3 135.881409 0.000000 59854.076493 59989.957902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3656444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780030 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691596 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140425 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467387 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0000201 for atom 1 spin 1) 0.0000151 :BIG check (qbig,qrms,qtot) 0.670D-05 0.111D-04 0.151D-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 13.06993 DISTAN 0.0000070 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000051 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.2779 Expected 0.1720 Next 0.7980 All 0.1431 :INFO : Bounds 0.400D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.378 RED 0.278 PRED 0.172 NEXT 0.798 :INFO : DMIXM and Projections 0.125D+00 0.798D+00 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.195D-04 ANGLE= 13.5 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.353D-04 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691504 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910653 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.078 0.000 0.000 -117.078 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.078 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.078000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47183 *10**21 V / m**2 V20 TOT/SRF= 1.27465 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73592 0.00000 0.00000 -0.73592 0.00000 0.00000 0.00000 -0.73592 0.00000 0.00000 -0.73592 0.00000 0.00000 0.00000 1.47183 0.00000 0.00000 1.47183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50938 *10**21 V / m**2 V20 TOT/SRF= 0.44113 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25469 0.00000 0.00000 -0.25469 0.00000 0.00000 0.00000 -0.25469 0.00000 0.00000 -0.25469 0.00000 0.00000 0.00000 0.50938 0.00000 0.00000 0.50938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62400 *10**21 V / m**2 V20 TOT/SRF= -2.27245 -0.04148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31200 0.00000 0.00000 1.31200 0.00000 0.00000 0.00000 1.31200 0.00000 0.00000 1.31200 0.00000 0.00000 0.00000 -2.62400 0.00000 0.00000 -2.62400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.095 0.000 0.000 -512.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119312E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119312E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534256E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534256E-03 :DEN : DENSITY INTEGRALS = -8590.154260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76372 v5,v5c,v5x -1.78134 -1.01763 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202794 -3.4202794 -3.4146870 -3.4146870 -3.4127198 :EIG00006: -3.4115025 -2.0541595 -2.0434029 -2.0434029 -2.0433404 :EIG00011: -2.0433404 -2.0429903 -2.0427908 -2.0425799 -2.0423896 :EIG00016: -2.0419613 -2.0419278 -0.7355373 -0.7293797 -0.7293797 :EIG00021: -0.3698969 -0.2422809 0.1317009 0.2492129 0.2663658 :EIG00026: 0.2663658 0.3114275 0.3429614 0.3429614 0.4179169 :EIG00031: 0.4220376 0.4638383 0.4838983 0.4838983 0.5092708 :EIG00036: 0.6198075 0.6827050 0.6827050 0.7244251 0.7260287 :EIG00041: 0.8574291 0.8820381 0.8843374 0.9360166 0.9502133 :EIG00046: 0.9502133 1.1346718 1.2025826 1.2025826 1.2270408 :EIG00051: 1.2622144 1.2622144 1.4221947 1.4221947 1.4360233 :EIG00056: 1.4367514 1.4530318 1.5245693 1.5663199 1.8144659 :EIG00061: 1.8927724 1.9162221 1.9563648 1.9563648 1.9976116 :EIG00066: 1.9976116 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262797 0.298644 2.00000000 :BAN00027: 27 0.276018 0.319297 2.00000000 :BAN00028: 28 0.300395 0.350793 2.00000000 :BAN00029: 29 0.326087 0.381924 2.00000000 :BAN00030: 30 0.360390 0.420811 2.00000000 :BAN00031: 31 0.366711 0.463930 2.00000000 :BAN00032: 32 0.394942 0.473727 2.00000000 :BAN00033: 33 0.410768 0.493081 1.95027814 :BAN00034: 34 0.429143 0.503685 1.81209954 :BAN00035: 35 0.445854 0.571196 0.17844138 :BAN00036: 36 0.446495 0.629261 0.05918094 :BAN00037: 37 0.532988 0.682847 0.00000000 :BAN00038: 38 0.534363 0.714902 0.00000000 :BAN00039: 39 0.673523 0.815716 0.00000000 :BAN00040: 40 0.726029 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56839 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078889 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1986 0.0286 2.1284 4.3195 0.0000 1.2665 1.2800 1.1737 2.4784 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2329 0.3822 0.2680 6.1227 0.4009 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.532723 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814860 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.596010.0215 0.0110 0.5284 1.0676 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2775 1.5836 0.2691 0.0625 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.524897 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846796 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2716 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575203 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186652310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5670412703 = 26.2230634071 sum_i Sigma_oo(i)*n(i)/2= 82.2280052922 *n/2= 82.2028443811 :EORB -0.681450548006 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314341321 Ry :2S 001: 2S -59.239826018 Ry :2PP001: 2P* -50.941900487 Ry :2P 001: 2P -50.024489671 Ry :3S 001: 3S -5.909208239 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.048 0.000 0.000 395.048 :1S 002: 1S -860.146518054 Ry :2S 002: 2S -108.279228661 Ry :2PP002: 2P* -96.635734075 Ry :2P 002: 2P -93.948456394 Ry :3S 002: 3S -13.036784643 Ry :3PP002: 3P* -9.125769267 Ry :3P 002: 3P -8.756738986 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954995106 Ry :2S 003: 2S -157.564057490 Ry :2PP003: 2P* -143.302504885 Ry :2P 003: 2P -138.274460708 Ry :3S 003: 3S -23.562262909 Ry :3PP003: 3P* -18.383476916 Ry :3P 003: 3P -17.612688747 Ry :3DD003: 3D* -8.525739807 Ry :3D 003: 3D -8.391235686 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944969 0.000000 14883.094653 14889.039623 :RTO002: 2 39.202720 0.000000 34991.543105 35030.745825 :RTO003: 3 135.881447 0.000000 59854.076576 59989.958023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3656543 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691504 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0000131 for atom 1 spin 1) 0.0000097 :BIG check (qbig,qrms,qtot) 0.437D-05 0.716D-05 0.975D-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 13.06993 DISTAN 0.0000044 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.7095 Expected 0.7980 Next 0.3163 All 0.7470 :INFO : Bounds 0.168D+00 0.200D+00 0.316D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 3.982 RED 0.709 PRED 0.798 NEXT 0.316 :INFO : DMIXM and Projections 0.168D+00 0.316D+00 :DIRP : |BROYD|= 0.670D-04 |PRATT|= 0.148D-04 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.145D-03 |PRATT|= 0.344D-04 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691476 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140508 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.910652 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.047 0.000 0.000 -117.047 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.047 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.047000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47303 *10**21 V / m**2 V20 TOT/SRF= 1.27568 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73651 0.00000 0.00000 -0.73651 0.00000 0.00000 0.00000 -0.73651 0.00000 0.00000 -0.73651 0.00000 0.00000 0.00000 1.47303 0.00000 0.00000 1.47303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50812 *10**21 V / m**2 V20 TOT/SRF= 0.44004 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25406 0.00000 0.00000 -0.25406 0.00000 0.00000 0.00000 -0.25406 0.00000 0.00000 -0.25406 0.00000 0.00000 0.00000 0.50812 0.00000 0.00000 0.50812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62422 *10**21 V / m**2 V20 TOT/SRF= -2.27264 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31211 0.00000 0.00000 1.31211 0.00000 0.00000 0.00000 1.31211 0.00000 0.00000 1.31211 0.00000 0.00000 0.00000 -2.62422 0.00000 0.00000 -2.62422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.989 0.000 0.000 -511.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534274E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534274E-03 :DEN : DENSITY INTEGRALS = -8590.154075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202798 -3.4202798 -3.4146875 -3.4146875 -3.4127220 :EIG00006: -3.4115047 -2.0541596 -2.0434032 -2.0434032 -2.0433407 :EIG00011: -2.0433407 -2.0429909 -2.0427914 -2.0425802 -2.0423898 :EIG00016: -2.0419618 -2.0419284 -0.7355376 -0.7293795 -0.7293795 :EIG00021: -0.3698966 -0.2422806 0.1317010 0.2492131 0.2663649 :EIG00026: 0.2663649 0.3114277 0.3429610 0.3429610 0.4179156 :EIG00031: 0.4220360 0.4638381 0.4838974 0.4838974 0.5092707 :EIG00036: 0.6198077 0.6827044 0.6827044 0.7244253 0.7260286 :EIG00041: 0.8574291 0.8820383 0.8843368 0.9360168 0.9502134 :EIG00046: 0.9502134 1.1346715 1.2025826 1.2025826 1.2270408 :EIG00051: 1.2622146 1.2622146 1.4221944 1.4221944 1.4360229 :EIG00056: 1.4367513 1.4530323 1.5245688 1.5663198 1.8144662 :EIG00061: 1.8927725 1.9162221 1.9563649 1.9563649 1.9976113 :EIG00066: 1.9976113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262797 0.298644 2.00000000 :BAN00027: 27 0.276018 0.319297 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381923 2.00000000 :BAN00030: 30 0.360389 0.420810 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410767 0.493080 1.95027817 :BAN00034: 34 0.429142 0.503684 1.81210265 :BAN00035: 35 0.445854 0.571196 0.17844016 :BAN00036: 36 0.446494 0.629261 0.05917902 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534363 0.714902 0.00000000 :BAN00039: 39 0.673523 0.815716 0.00000000 :BAN00040: 40 0.726029 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671959 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529589 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576112 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187299736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314346932 Ry :2S 001: 2S -59.239829433 Ry :2PP001: 2P* -50.941904190 Ry :2P 001: 2P -50.024493348 Ry :3S 001: 3S -5.909209288 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.993 0.000 0.000 394.993 :1S 002: 1S -860.146520645 Ry :2S 002: 2S -108.279230825 Ry :2PP002: 2P* -96.635736334 Ry :2P 002: 2P -93.948458639 Ry :3S 002: 3S -13.036785172 Ry :3PP002: 3P* -9.125769775 Ry :3P 002: 3P -8.756739461 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994830 Ry :2S 003: 2S -157.564057521 Ry :2PP003: 2P* -143.302504828 Ry :2P 003: 2P -138.274460665 Ry :3S 003: 3S -23.562263911 Ry :3PP003: 3P* -18.383477895 Ry :3P 003: 3P -17.612689737 Ry :3DD003: 3D* -8.525740715 Ry :3D 003: 3D -8.391236598 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945034 0.000000 14883.094627 14889.039662 :RTO002: 2 39.202833 0.000000 34991.543190 35030.746023 :RTO003: 3 135.881306 0.000000 59854.076641 59989.957948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691476 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140508 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0001805 for atom 1 spin 1) 0.0001417 :BIG check (qbig,qrms,qtot) 0.602D-04 0.108D-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 13.06991 DISTAN 0.0000798 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002572 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 46.7196 Expected 0.3163 Next 0.0177 All 57.7783 :INFO : Bounds 0.839D-01 0.200D+00 0.566D+01 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 46.720 PRED 0.316 NEXT 0.018 :INFO : DMIXM and Projections 0.839D-01 0.177D-01 :DIRP : |BROYD|= 0.823D-04 |PRATT|= 0.136D-03 ANGLE= 92.7 DEGREES :DIRB : |BROYD|= 0.165D-03 |PRATT|= 0.994D-03 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780072 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467394 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.996 0.000 0.000 -116.996 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.996 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.996000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47174 *10**21 V / m**2 V20 TOT/SRF= 1.27457 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73587 0.00000 0.00000 -0.73587 0.00000 0.00000 0.00000 -0.73587 0.00000 0.00000 -0.73587 0.00000 0.00000 0.00000 1.47174 0.00000 0.00000 1.47174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50965 *10**21 V / m**2 V20 TOT/SRF= 0.44137 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25482 0.00000 0.00000 -0.25482 0.00000 0.00000 0.00000 -0.25482 0.00000 0.00000 -0.25482 0.00000 0.00000 0.00000 0.50965 0.00000 0.00000 0.50965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62378 *10**21 V / m**2 V20 TOT/SRF= -2.27226 -0.04148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31189 0.00000 0.00000 1.31189 0.00000 0.00000 0.00000 1.31189 0.00000 0.00000 1.31189 0.00000 0.00000 0.00000 -2.62378 0.00000 0.00000 -2.62378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.110 0.000 0.000 -512.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9533981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9533981E-03 :DEN : DENSITY INTEGRALS = -8590.154144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76372 v5,v5c,v5x -1.78134 -1.01763 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202805 -3.4202805 -3.4146882 -3.4146882 -3.4127212 :EIG00006: -3.4115039 -2.0541590 -2.0434042 -2.0434042 -2.0433417 :EIG00011: -2.0433417 -2.0429916 -2.0427921 -2.0425813 -2.0423909 :EIG00016: -2.0419625 -2.0419291 -0.7355369 -0.7293791 -0.7293791 :EIG00021: -0.3698972 -0.2422813 0.1317005 0.2492123 0.2663650 :EIG00026: 0.2663650 0.3114266 0.3429608 0.3429608 0.4179161 :EIG00031: 0.4220366 0.4638372 0.4838975 0.4838975 0.5092698 :EIG00036: 0.6198078 0.6827045 0.6827045 0.7244250 0.7260282 :EIG00041: 0.8574287 0.8820381 0.8843370 0.9360170 0.9502135 :EIG00046: 0.9502135 1.1346717 1.2025824 1.2025824 1.2270406 :EIG00051: 1.2622143 1.2622143 1.4221946 1.4221946 1.4360233 :EIG00056: 1.4367513 1.4530315 1.5245693 1.5663195 1.8144658 :EIG00061: 1.8927722 1.9162223 1.9563648 1.9563648 1.9976115 :EIG00066: 1.9976115 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262797 0.298644 2.00000000 :BAN00027: 27 0.276018 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381923 2.00000000 :BAN00030: 30 0.360389 0.420810 2.00000000 :BAN00031: 31 0.366710 0.463929 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410767 0.493080 1.95027883 :BAN00034: 34 0.429143 0.503684 1.81209998 :BAN00035: 35 0.445853 0.571196 0.17844095 :BAN00036: 36 0.446494 0.629261 0.05918024 :BAN00037: 37 0.532987 0.682847 0.00000000 :BAN00038: 38 0.534362 0.714902 0.00000000 :BAN00039: 39 0.673523 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.672442 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0216 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529569 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846759 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576011 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187324689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314342241 Ry :2S 001: 2S -59.239827341 Ry :2PP001: 2P* -50.941901766 Ry :2P 001: 2P -50.024490953 Ry :3S 001: 3S -5.909209556 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.057 0.000 0.000 395.057 :1S 002: 1S -860.146520882 Ry :2S 002: 2S -108.279231062 Ry :2PP002: 2P* -96.635736556 Ry :2P 002: 2P -93.948458864 Ry :3S 002: 3S -13.036786040 Ry :3PP002: 3P* -9.125770658 Ry :3P 002: 3P -8.756740358 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954992906 Ry :2S 003: 2S -157.564055594 Ry :2PP003: 2P* -143.302502931 Ry :2P 003: 2P -138.274458765 Ry :3S 003: 3S -23.562261691 Ry :3PP003: 3P* -18.383475692 Ry :3P 003: 3P -17.612687540 Ry :3DD003: 3D* -8.525738571 Ry :3D 003: 3D -8.391234456 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945033 0.000000 14883.094659 14889.039692 :RTO002: 2 39.202865 0.000000 34991.543131 35030.745996 :RTO003: 3 135.881267 0.000000 59854.076538 59989.957805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138801 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780072 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467394 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0001801 for atom 1 spin 1) 0.0001383 :BIG check (qbig,qrms,qtot) 0.600D-04 0.106D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06993 DISTAN 0.0000802 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002572 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 1.0024 Expected 0.0177 Next 0.0052 All 1.0000 :INFO : Bounds 0.839D-01 0.200D+00 0.193D+02 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 1.002 PRED 0.018 NEXT 0.005 :INFO : DMIXM and Projections 0.839D-01 0.518D-02 :DIRP : |BROYD|= 0.826D-04 |PRATT|= 0.139D-03 ANGLE= 84.2 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.994D-03 ANGLE= 93.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780050 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140505 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467402 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.053 0.000 0.000 -117.053 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.053 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47321 *10**21 V / m**2 V20 TOT/SRF= 1.27584 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73661 0.00000 0.00000 -0.73661 0.00000 0.00000 0.00000 -0.73661 0.00000 0.00000 -0.73661 0.00000 0.00000 0.00000 1.47321 0.00000 0.00000 1.47321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50823 *10**21 V / m**2 V20 TOT/SRF= 0.44014 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25411 0.00000 0.00000 -0.25411 0.00000 0.00000 0.00000 -0.25411 0.00000 0.00000 -0.25411 0.00000 0.00000 0.00000 0.50823 0.00000 0.00000 0.50823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62412 *10**21 V / m**2 V20 TOT/SRF= -2.27255 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31206 0.00000 0.00000 1.31206 0.00000 0.00000 0.00000 1.31206 0.00000 0.00000 1.31206 0.00000 0.00000 0.00000 -2.62412 0.00000 0.00000 -2.62412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.991 0.000 0.000 -511.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119957E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119957E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534134E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534134E-03 :DEN : DENSITY INTEGRALS = -8590.153989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202796 -3.4202796 -3.4146873 -3.4146873 -3.4127228 :EIG00006: -3.4115055 -2.0541597 -2.0434043 -2.0434043 -2.0433418 :EIG00011: -2.0433418 -2.0429920 -2.0427924 -2.0425813 -2.0423909 :EIG00016: -2.0419629 -2.0419294 -0.7355378 -0.7293796 -0.7293796 :EIG00021: -0.3698966 -0.2422807 0.1317009 0.2492133 0.2663648 :EIG00026: 0.2663648 0.3114280 0.3429609 0.3429609 0.4179153 :EIG00031: 0.4220356 0.4638384 0.4838972 0.4838972 0.5092710 :EIG00036: 0.6198075 0.6827042 0.6827042 0.7244252 0.7260285 :EIG00041: 0.8574291 0.8820382 0.8843367 0.9360167 0.9502133 :EIG00046: 0.9502133 1.1346714 1.2025826 1.2025826 1.2270406 :EIG00051: 1.2622146 1.2622146 1.4221943 1.4221943 1.4360228 :EIG00056: 1.4367513 1.4530322 1.5245688 1.5663198 1.8144662 :EIG00061: 1.8927725 1.9162219 1.9563649 1.9563649 1.9976113 :EIG00066: 1.9976113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262796 0.298644 2.00000000 :BAN00027: 27 0.276017 0.319297 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381924 2.00000000 :BAN00030: 30 0.360389 0.420809 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410767 0.493080 1.95027795 :BAN00034: 34 0.429142 0.503684 1.81210390 :BAN00035: 35 0.445854 0.571196 0.17843963 :BAN00036: 36 0.446494 0.629261 0.05917852 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534363 0.714902 0.00000000 :BAN00039: 39 0.673523 0.815716 0.00000000 :BAN00040: 40 0.726029 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671667 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529574 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576106 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187325645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314348013 Ry :2S 001: 2S -59.239830183 Ry :2PP001: 2P* -50.941904988 Ry :2P 001: 2P -50.024494142 Ry :3S 001: 3S -5.909209472 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.996 0.000 0.000 394.996 :1S 002: 1S -860.146523444 Ry :2S 002: 2S -108.279233172 Ry :2PP002: 2P* -96.635738768 Ry :2P 002: 2P -93.948461062 Ry :3S 002: 3S -13.036786320 Ry :3PP002: 3P* -9.125770912 Ry :3P 002: 3P -8.756740575 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954993013 Ry :2S 003: 2S -157.564056086 Ry :2PP003: 2P* -143.302503318 Ry :2P 003: 2P -138.274459168 Ry :3S 003: 3S -23.562263380 Ry :3PP003: 3P* -18.383477353 Ry :3P 003: 3P -17.612689217 Ry :3DD003: 3D* -8.525740151 Ry :3D 003: 3D -8.391236041 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945032 0.000000 14883.094643 14889.039675 :RTO002: 2 39.202840 0.000000 34991.543227 35030.746067 :RTO003: 3 135.881304 0.000000 59854.076603 59989.957907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780050 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140505 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467402 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0001801 for atom 1 spin 1) 0.0001414 :BIG check (qbig,qrms,qtot) 0.600D-04 0.108D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06991 DISTAN 0.0000797 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002568 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9962 Expected 0.0052 Next 0.0060 All 0.9985 :INFO : Bounds 0.840D-01 0.200D+00 0.166D+02 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 4.083 RED 0.996 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.840D-01 0.602D-02 :DIRP : |BROYD|= 0.874D-05 |PRATT|= 0.139D-03 ANGLE= 109.0 DEGREES :DIRB : |BROYD|= 0.216D-04 |PRATT|= 0.994D-03 ANGLE= 121.1 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.995 0.000 0.000 -116.995 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.995 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47300 *10**21 V / m**2 V20 TOT/SRF= 1.27566 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73650 0.00000 0.00000 -0.73650 0.00000 0.00000 0.00000 -0.73650 0.00000 0.00000 -0.73650 0.00000 0.00000 0.00000 1.47300 0.00000 0.00000 1.47300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.50805 *10**21 V / m**2 V20 TOT/SRF= 0.43999 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25403 0.00000 0.00000 -0.25403 0.00000 0.00000 0.00000 -0.25403 0.00000 0.00000 -0.25403 0.00000 0.00000 0.00000 0.50805 0.00000 0.00000 0.50805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62417 *10**21 V / m**2 V20 TOT/SRF= -2.27260 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31208 0.00000 0.00000 1.31208 0.00000 0.00000 0.00000 1.31208 0.00000 0.00000 1.31208 0.00000 0.00000 0.00000 -2.62417 0.00000 0.00000 -2.62417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.985 0.000 0.000 -511.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534231E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534231E-03 :DEN : DENSITY INTEGRALS = -8590.154073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202798 -3.4202798 -3.4146874 -3.4146874 -3.4127221 :EIG00006: -3.4115048 -2.0541596 -2.0434031 -2.0434031 -2.0433406 :EIG00011: -2.0433406 -2.0429908 -2.0427913 -2.0425801 -2.0423897 :EIG00016: -2.0419617 -2.0419282 -0.7355377 -0.7293795 -0.7293795 :EIG00021: -0.3698964 -0.2422804 0.1317011 0.2492131 0.2663650 :EIG00026: 0.2663650 0.3114277 0.3429610 0.3429610 0.4179156 :EIG00031: 0.4220359 0.4638382 0.4838974 0.4838974 0.5092707 :EIG00036: 0.6198077 0.6827045 0.6827045 0.7244253 0.7260288 :EIG00041: 0.8574290 0.8820383 0.8843367 0.9360169 0.9502134 :EIG00046: 0.9502134 1.1346715 1.2025827 1.2025827 1.2270409 :EIG00051: 1.2622147 1.2622147 1.4221944 1.4221944 1.4360229 :EIG00056: 1.4367513 1.4530324 1.5245689 1.5663198 1.8144662 :EIG00061: 1.8927725 1.9162221 1.9563650 1.9563650 1.9976113 :EIG00066: 1.9976113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262797 0.298644 2.00000000 :BAN00027: 27 0.276018 0.319297 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381923 2.00000000 :BAN00030: 30 0.360389 0.420810 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410767 0.493080 1.95027835 :BAN00034: 34 0.429142 0.503684 1.81210272 :BAN00035: 35 0.445854 0.571196 0.17844015 :BAN00036: 36 0.446494 0.629261 0.05917878 :BAN00037: 37 0.532987 0.682847 0.00000000 :BAN00038: 38 0.534363 0.714902 0.00000000 :BAN00039: 39 0.673523 0.815716 0.00000000 :BAN00040: 40 0.726029 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671919 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529606 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576100 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187296373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314347239 Ry :2S 001: 2S -59.239829463 Ry :2PP001: 2P* -50.941904252 Ry :2P 001: 2P -50.024493407 Ry :3S 001: 3S -5.909209292 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.990 0.000 0.000 394.990 :1S 002: 1S -860.146521369 Ry :2S 002: 2S -108.279231377 Ry :2PP002: 2P* -96.635736925 Ry :2P 002: 2P -93.948459226 Ry :3S 002: 3S -13.036785065 Ry :3PP002: 3P* -9.125769665 Ry :3P 002: 3P -8.756739339 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994297 Ry :2S 003: 2S -157.564057117 Ry :2PP003: 2P* -143.302504400 Ry :2P 003: 2P -138.274460241 Ry :3S 003: 3S -23.562263773 Ry :3PP003: 3P* -18.383477754 Ry :3P 003: 3P -17.612689602 Ry :3DD003: 3D* -8.525740567 Ry :3D 003: 3D -8.391236452 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945036 0.000000 14883.094624 14889.039660 :RTO002: 2 39.202826 0.000000 34991.543207 35030.746033 :RTO003: 3 135.881306 0.000000 59854.076632 59989.957938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655205 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001626 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0001816 for atom 1 spin 1) 0.0001429 :BIG check (qbig,qrms,qtot) 0.605D-04 0.109D-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 13.06991 DISTAN 0.0000800 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002573 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.0025 Expected 0.0060 Next 0.0032 All 1.0018 :INFO : Bounds 0.839D-01 0.200D+00 0.314D+02 0.839D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 1.003 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.839D-01 0.318D-02 :DIRP : |BROYD|= 0.207D-04 |PRATT|= 0.141D-03 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.402D-04 |PRATT|= 0.995D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780054 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.995 0.000 0.000 -116.995 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.995 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47340 *10**21 V / m**2 V20 TOT/SRF= 1.27600 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73670 0.00000 0.00000 -0.73670 0.00000 0.00000 0.00000 -0.73670 0.00000 0.00000 -0.73670 0.00000 0.00000 0.00000 1.47340 0.00000 0.00000 1.47340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50823 *10**21 V / m**2 V20 TOT/SRF= 0.44014 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25411 0.00000 0.00000 -0.25411 0.00000 0.00000 0.00000 -0.25411 0.00000 0.00000 -0.25411 0.00000 0.00000 0.00000 0.50823 0.00000 0.00000 0.50823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62425 *10**21 V / m**2 V20 TOT/SRF= -2.27266 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31212 0.00000 0.00000 1.31212 0.00000 0.00000 0.00000 1.31212 0.00000 0.00000 1.31212 0.00000 0.00000 0.00000 -2.62425 0.00000 0.00000 -2.62425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.996 0.000 0.000 -511.996 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061991E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061991E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534230E-03 :DEN : DENSITY INTEGRALS = -8590.153999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202797 -3.4202797 -3.4146874 -3.4146874 -3.4127229 :EIG00006: -3.4115056 -2.0541597 -2.0434041 -2.0434041 -2.0433416 :EIG00011: -2.0433416 -2.0429918 -2.0427923 -2.0425812 -2.0423908 :EIG00016: -2.0419627 -2.0419292 -0.7355377 -0.7293796 -0.7293796 :EIG00021: -0.3698968 -0.2422810 0.1317008 0.2492132 0.2663647 :EIG00026: 0.2663647 0.3114280 0.3429608 0.3429608 0.4179152 :EIG00031: 0.4220355 0.4638384 0.4838972 0.4838972 0.5092709 :EIG00036: 0.6198075 0.6827040 0.6827040 0.7244252 0.7260283 :EIG00041: 0.8574291 0.8820382 0.8843366 0.9360166 0.9502134 :EIG00046: 0.9502134 1.1346714 1.2025825 1.2025825 1.2270404 :EIG00051: 1.2622144 1.2622144 1.4221943 1.4221943 1.4360228 :EIG00056: 1.4367513 1.4530322 1.5245688 1.5663197 1.8144663 :EIG00061: 1.8927726 1.9162219 1.9563649 1.9563649 1.9976113 :EIG00066: 1.9976113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262796 0.298644 2.00000000 :BAN00027: 27 0.276017 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381924 2.00000000 :BAN00030: 30 0.360389 0.420809 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410766 0.493080 1.95027779 :BAN00034: 34 0.429142 0.503684 1.81210415 :BAN00035: 35 0.445854 0.571196 0.17843948 :BAN00036: 36 0.446494 0.629261 0.05917857 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534362 0.714902 0.00000000 :BAN00039: 39 0.673522 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671647 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529558 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187326415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314348027 Ry :2S 001: 2S -59.239830433 Ry :2PP001: 2P* -50.941905213 Ry :2P 001: 2P -50.024494369 Ry :3S 001: 3S -5.909209582 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.999 0.000 0.000 394.999 :1S 002: 1S -860.146521669 Ry :2S 002: 2S -108.279231747 Ry :2PP002: 2P* -96.635737265 Ry :2P 002: 2P -93.948459569 Ry :3S 002: 3S -13.036786120 Ry :3PP002: 3P* -9.125770718 Ry :3P 002: 3P -8.756740403 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994269 Ry :2S 003: 2S -157.564057072 Ry :2PP003: 2P* -143.302504355 Ry :2P 003: 2P -138.274460196 Ry :3S 003: 3S -23.562263834 Ry :3PP003: 3P* -18.383477813 Ry :3P 003: 3P -17.612689665 Ry :3DD003: 3D* -8.525740620 Ry :3D 003: 3D -8.391236506 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945031 0.000000 14883.094644 14889.039675 :RTO002: 2 39.202847 0.000000 34991.543199 35030.746045 :RTO003: 3 135.881307 0.000000 59854.076630 59989.957937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655189 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782557 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780054 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0001793 for atom 1 spin 1) 0.0001404 :BIG check (qbig,qrms,qtot) 0.598D-04 0.107D-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 13.06990 DISTAN 0.0000794 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002566 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9951 Expected 0.0032 Next 0.0032 All 0.9973 :INFO : Bounds 0.841D-01 0.200D+00 0.317D+02 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 4.124 RED 0.995 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.841D-01 0.316D-02 :DIRP : |BROYD|= 0.517D-05 |PRATT|= 0.140D-03 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.150D-04 |PRATT|= 0.995D-03 ANGLE= 100.2 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691509 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140490 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467406 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.997 0.000 0.000 -116.997 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.997 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47334 *10**21 V / m**2 V20 TOT/SRF= 1.27595 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73667 0.00000 0.00000 -0.73667 0.00000 0.00000 0.00000 -0.73667 0.00000 0.00000 -0.73667 0.00000 0.00000 0.00000 1.47334 0.00000 0.00000 1.47334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50834 *10**21 V / m**2 V20 TOT/SRF= 0.44024 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25417 0.00000 0.00000 -0.25417 0.00000 0.00000 0.00000 -0.25417 0.00000 0.00000 -0.25417 0.00000 0.00000 0.00000 0.50834 0.00000 0.00000 0.50834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62414 *10**21 V / m**2 V20 TOT/SRF= -2.27257 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31207 0.00000 0.00000 1.31207 0.00000 0.00000 0.00000 1.31207 0.00000 0.00000 1.31207 0.00000 0.00000 0.00000 -2.62414 0.00000 0.00000 -2.62414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.004 0.000 0.000 -512.004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062000E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534054E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534054E-03 :DEN : DENSITY INTEGRALS = -8590.153989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202797 -3.4202797 -3.4146874 -3.4146874 -3.4127229 :EIG00006: -3.4115056 -2.0541593 -2.0434045 -2.0434045 -2.0433420 :EIG00011: -2.0433420 -2.0429921 -2.0427926 -2.0425816 -2.0423912 :EIG00016: -2.0419630 -2.0419296 -0.7355374 -0.7293792 -0.7293792 :EIG00021: -0.3698971 -0.2422812 0.1317007 0.2492130 0.2663645 :EIG00026: 0.2663645 0.3114279 0.3429606 0.3429606 0.4179152 :EIG00031: 0.4220355 0.4638383 0.4838971 0.4838971 0.5092708 :EIG00036: 0.6198078 0.6827039 0.6827039 0.7244251 0.7260282 :EIG00041: 0.8574290 0.8820384 0.8843365 0.9360170 0.9502135 :EIG00046: 0.9502135 1.1346714 1.2025824 1.2025824 1.2270404 :EIG00051: 1.2622144 1.2622144 1.4221943 1.4221943 1.4360227 :EIG00056: 1.4367512 1.4530321 1.5245688 1.5663196 1.8144662 :EIG00061: 1.8927725 1.9162221 1.9563649 1.9563649 1.9976112 :EIG00066: 1.9976112 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262796 0.298644 2.00000000 :BAN00027: 27 0.276017 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381923 2.00000000 :BAN00030: 30 0.360389 0.420809 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410766 0.493080 1.95027791 :BAN00034: 34 0.429142 0.503683 1.81210412 :BAN00035: 35 0.445854 0.571196 0.17843929 :BAN00036: 36 0.446494 0.629261 0.05917867 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534362 0.714902 0.00000000 :BAN00039: 39 0.673522 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671654 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529550 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846759 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576124 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187334983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314347587 Ry :2S 001: 2S -59.239830053 Ry :2PP001: 2P* -50.941904819 Ry :2P 001: 2P -50.024493976 Ry :3S 001: 3S -5.909209568 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.005 0.000 0.000 395.005 :1S 002: 1S -860.146522082 Ry :2S 002: 2S -108.279232128 Ry :2PP002: 2P* -96.635737649 Ry :2P 002: 2P -93.948459953 Ry :3S 002: 3S -13.036786519 Ry :3PP002: 3P* -9.125771116 Ry :3P 002: 3P -8.756740802 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994293 Ry :2S 003: 2S -157.564057006 Ry :2PP003: 2P* -143.302504305 Ry :2P 003: 2P -138.274460144 Ry :3S 003: 3S -23.562263600 Ry :3PP003: 3P* -18.383477582 Ry :3P 003: 3P -17.612689429 Ry :3DD003: 3D* -8.525740391 Ry :3D 003: 3D -8.391236276 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945032 0.000000 14883.094641 14889.039673 :RTO002: 2 39.202854 0.000000 34991.543199 35030.746053 :RTO003: 3 135.881304 0.000000 59854.076633 59989.957937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691509 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140490 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467406 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0001798 for atom 1 spin 1) 0.0001403 :BIG check (qbig,qrms,qtot) 0.599D-04 0.107D-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 13.06990 DISTAN 0.0000794 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002567 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 1.0001 Expected 0.0032 Next 0.0035 All 1.0003 :INFO : Bounds 0.841D-01 0.200D+00 0.289D+02 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 1.000 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.841D-01 0.346D-02 :DIRP : |BROYD|= 0.511D-05 |PRATT|= 0.140D-03 ANGLE= 110.8 DEGREES :DIRB : |BROYD|= 0.112D-04 |PRATT|= 0.995D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691501 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140492 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467408 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.999 0.000 0.000 -116.999 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.999 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47331 *10**21 V / m**2 V20 TOT/SRF= 1.27593 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73666 0.00000 0.00000 -0.73666 0.00000 0.00000 0.00000 -0.73666 0.00000 0.00000 -0.73666 0.00000 0.00000 0.00000 1.47331 0.00000 0.00000 1.47331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50819 *10**21 V / m**2 V20 TOT/SRF= 0.44011 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25410 0.00000 0.00000 -0.25410 0.00000 0.00000 0.00000 -0.25410 0.00000 0.00000 -0.25410 0.00000 0.00000 0.00000 0.50819 0.00000 0.00000 0.50819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62424 *10**21 V / m**2 V20 TOT/SRF= -2.27266 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31212 0.00000 0.00000 1.31212 0.00000 0.00000 0.00000 1.31212 0.00000 0.00000 1.31212 0.00000 0.00000 0.00000 -2.62424 0.00000 0.00000 -2.62424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.990 0.000 0.000 -511.990 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534223E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534223E-03 :DEN : DENSITY INTEGRALS = -8590.153992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202799 -3.4202799 -3.4146876 -3.4146876 -3.4127227 :EIG00006: -3.4115054 -2.0541595 -2.0434043 -2.0434043 -2.0433418 :EIG00011: -2.0433418 -2.0429920 -2.0427925 -2.0425813 -2.0423910 :EIG00016: -2.0419629 -2.0419294 -0.7355375 -0.7293793 -0.7293793 :EIG00021: -0.3698969 -0.2422811 0.1317007 0.2492130 0.2663646 :EIG00026: 0.2663646 0.3114278 0.3429607 0.3429607 0.4179152 :EIG00031: 0.4220356 0.4638381 0.4838971 0.4838971 0.5092707 :EIG00036: 0.6198077 0.6827039 0.6827039 0.7244252 0.7260282 :EIG00041: 0.8574290 0.8820383 0.8843366 0.9360168 0.9502134 :EIG00046: 0.9502134 1.1346715 1.2025824 1.2025824 1.2270404 :EIG00051: 1.2622144 1.2622144 1.4221943 1.4221943 1.4360227 :EIG00056: 1.4367512 1.4530322 1.5245688 1.5663196 1.8144663 :EIG00061: 1.8927725 1.9162221 1.9563649 1.9563649 1.9976113 :EIG00066: 1.9976113 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262796 0.298644 2.00000000 :BAN00027: 27 0.276017 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381923 2.00000000 :BAN00030: 30 0.360389 0.420809 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410766 0.493080 1.95027790 :BAN00034: 34 0.429142 0.503684 1.81210369 :BAN00035: 35 0.445854 0.571196 0.17843959 :BAN00036: 36 0.446494 0.629261 0.05917882 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534362 0.714902 0.00000000 :BAN00039: 39 0.673522 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671762 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529556 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846759 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187331757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314347721 Ry :2S 001: 2S -59.239830245 Ry :2PP001: 2P* -50.941905006 Ry :2P 001: 2P -50.024494164 Ry :3S 001: 3S -5.909209628 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.995 0.000 0.000 394.995 :1S 002: 1S -860.146521801 Ry :2S 002: 2S -108.279231895 Ry :2PP002: 2P* -96.635737409 Ry :2P 002: 2P -93.948459713 Ry :3S 002: 3S -13.036786319 Ry :3PP002: 3P* -9.125770917 Ry :3P 002: 3P -8.756740603 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994440 Ry :2S 003: 2S -157.564057168 Ry :2PP003: 2P* -143.302504465 Ry :2P 003: 2P -138.274460303 Ry :3S 003: 3S -23.562263768 Ry :3PP003: 3P* -18.383477749 Ry :3P 003: 3P -17.612689596 Ry :3DD003: 3D* -8.525740558 Ry :3D 003: 3D -8.391236442 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945032 0.000000 14883.094637 14889.039669 :RTO002: 2 39.202850 0.000000 34991.543197 35030.746047 :RTO003: 3 135.881305 0.000000 59854.076639 59989.957944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782560 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691501 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140492 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467408 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0001797 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.599D-04 0.107D-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 13.06990 DISTAN 0.0000795 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002569 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 1.0011 Expected 0.0035 Next 0.0029 All 1.0009 :INFO : Bounds 0.840D-01 0.200D+00 0.346D+02 0.840D-01 :DIRM : MEMORY 8/8 RESCALE 4.198 RED 1.001 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.840D-01 0.289D-02 :DIRP : |BROYD|= 0.939D-05 |PRATT|= 0.142D-03 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.256D-04 |PRATT|= 0.995D-03 ANGLE= 43.2 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140492 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467404 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.995 0.000 0.000 -116.995 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.995 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47349 *10**21 V / m**2 V20 TOT/SRF= 1.27608 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73674 0.00000 0.00000 -0.73674 0.00000 0.00000 0.00000 -0.73674 0.00000 0.00000 -0.73674 0.00000 0.00000 0.00000 1.47349 0.00000 0.00000 1.47349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50840 *10**21 V / m**2 V20 TOT/SRF= 0.44029 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25420 0.00000 0.00000 -0.25420 0.00000 0.00000 0.00000 -0.25420 0.00000 0.00000 -0.25420 0.00000 0.00000 0.00000 0.50840 0.00000 0.00000 0.50840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62425 *10**21 V / m**2 V20 TOT/SRF= -2.27266 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31212 0.00000 0.00000 1.31212 0.00000 0.00000 0.00000 1.31212 0.00000 0.00000 1.31212 0.00000 0.00000 0.00000 -2.62425 0.00000 0.00000 -2.62425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.019 0.000 0.000 -512.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120046E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062019E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062019E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534208E-03 :DEN : DENSITY INTEGRALS = -8590.154000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202795 -3.4202795 -3.4146872 -3.4146872 -3.4127231 :EIG00006: -3.4115058 -2.0541596 -2.0434043 -2.0434043 -2.0433418 :EIG00011: -2.0433418 -2.0429919 -2.0427924 -2.0425814 -2.0423910 :EIG00016: -2.0419628 -2.0419294 -0.7355376 -0.7293795 -0.7293795 :EIG00021: -0.3698970 -0.2422811 0.1317008 0.2492132 0.2663646 :EIG00026: 0.2663646 0.3114281 0.3429607 0.3429607 0.4179151 :EIG00031: 0.4220354 0.4638386 0.4838971 0.4838971 0.5092711 :EIG00036: 0.6198076 0.6827040 0.6827040 0.7244251 0.7260283 :EIG00041: 0.8574291 0.8820383 0.8843365 0.9360168 0.9502134 :EIG00046: 0.9502134 1.1346714 1.2025825 1.2025825 1.2270405 :EIG00051: 1.2622144 1.2622144 1.4221943 1.4221943 1.4360227 :EIG00056: 1.4367513 1.4530321 1.5245688 1.5663197 1.8144661 :EIG00061: 1.8927725 1.9162220 1.9563649 1.9563649 1.9976112 :EIG00066: 1.9976112 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262796 0.298644 2.00000000 :BAN00027: 27 0.276017 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381924 2.00000000 :BAN00030: 30 0.360389 0.420809 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410766 0.493080 1.95027786 :BAN00034: 34 0.429142 0.503684 1.81210460 :BAN00035: 35 0.445854 0.571196 0.17843912 :BAN00036: 36 0.446494 0.629261 0.05917842 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534363 0.714902 0.00000000 :BAN00039: 39 0.673522 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671505 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529549 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576129 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999999 :SUM : SUM OF EIGENVALUES = -83.187328107 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314347676 Ry :2S 001: 2S -59.239830129 Ry :2PP001: 2P* -50.941904898 Ry :2P 001: 2P -50.024494056 Ry :3S 001: 3S -5.909209472 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.014 0.000 0.000 395.014 :1S 002: 1S -860.146521879 Ry :2S 002: 2S -108.279231918 Ry :2PP002: 2P* -96.635737440 Ry :2P 002: 2P -93.948459743 Ry :3S 002: 3S -13.036786314 Ry :3PP002: 3P* -9.125770911 Ry :3P 002: 3P -8.756740597 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994223 Ry :2S 003: 2S -157.564056978 Ry :2PP003: 2P* -143.302504270 Ry :2P 003: 2P -138.274460110 Ry :3S 003: 3S -23.562263688 Ry :3PP003: 3P* -18.383477669 Ry :3P 003: 3P -17.612689520 Ry :3DD003: 3D* -8.525740478 Ry :3D 003: 3D -8.391236363 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945032 0.000000 14883.094648 14889.039680 :RTO002: 2 39.202850 0.000000 34991.543202 35030.746052 :RTO003: 3 135.881306 0.000000 59854.076622 59989.957927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140492 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467404 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001580 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0001795 for atom 1 spin 1) 0.0001402 :BIG check (qbig,qrms,qtot) 0.598D-04 0.107D-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 13.06990 DISTAN 0.0000793 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002563 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.9976 Expected 0.0029 Next 0.0031 All 0.9977 :INFO : Bounds 0.842D-01 0.200D+00 0.325D+02 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 4.775 RED 0.998 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.842D-01 0.307D-02 :DIRP : |BROYD|= 0.418D-05 |PRATT|= 0.162D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.747D-05 |PRATT|= 0.998D-03 ANGLE= 60.4 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140491 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467403 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.005 0.000 0.000 -117.005 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.005 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.005000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.47353 *10**21 V / m**2 V20 TOT/SRF= 1.27612 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73677 0.00000 0.00000 -0.73677 0.00000 0.00000 0.00000 -0.73677 0.00000 0.00000 -0.73677 0.00000 0.00000 0.00000 1.47353 0.00000 0.00000 1.47353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50843 *10**21 V / m**2 V20 TOT/SRF= 0.44031 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25421 0.00000 0.00000 -0.25421 0.00000 0.00000 0.00000 -0.25421 0.00000 0.00000 -0.25421 0.00000 0.00000 0.00000 0.50843 0.00000 0.00000 0.50843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.62428 *10**21 V / m**2 V20 TOT/SRF= -2.27269 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31214 0.00000 0.00000 1.31214 0.00000 0.00000 0.00000 1.31214 0.00000 0.00000 1.31214 0.00000 0.00000 0.00000 -2.62428 0.00000 0.00000 -2.62428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.026 0.000 0.000 -512.026 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120064E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120064E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534245E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534245E-03 :DEN : DENSITY INTEGRALS = -8590.153998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69396 v5,v5c,v5x -1.07105 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202794 -3.4202794 -3.4146871 -3.4146871 -3.4127232 :EIG00006: -3.4115059 -2.0541596 -2.0434044 -2.0434044 -2.0433419 :EIG00011: -2.0433419 -2.0429920 -2.0427925 -2.0425814 -2.0423911 :EIG00016: -2.0419629 -2.0419294 -0.7355376 -0.7293795 -0.7293795 :EIG00021: -0.3698970 -0.2422811 0.1317008 0.2492133 0.2663646 :EIG00026: 0.2663646 0.3114282 0.3429607 0.3429607 0.4179151 :EIG00031: 0.4220354 0.4638387 0.4838971 0.4838971 0.5092712 :EIG00036: 0.6198076 0.6827040 0.6827040 0.7244251 0.7260283 :EIG00041: 0.8574291 0.8820383 0.8843365 0.9360168 0.9502134 :EIG00046: 0.9502134 1.1346714 1.2025825 1.2025825 1.2270405 :EIG00051: 1.2622144 1.2622144 1.4221943 1.4221943 1.4360227 :EIG00056: 1.4367513 1.4530320 1.5245688 1.5663197 1.8144661 :EIG00061: 1.8927725 1.9162220 1.9563649 1.9563649 1.9976112 :EIG00066: 1.9976112 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262796 0.298644 2.00000000 :BAN00027: 27 0.276017 0.319296 2.00000000 :BAN00028: 28 0.300394 0.350792 2.00000000 :BAN00029: 29 0.326086 0.381924 2.00000000 :BAN00030: 30 0.360389 0.420809 2.00000000 :BAN00031: 31 0.366710 0.463930 2.00000000 :BAN00032: 32 0.394941 0.473727 2.00000000 :BAN00033: 33 0.410766 0.493080 1.95027786 :BAN00034: 34 0.429142 0.503684 1.81210469 :BAN00035: 35 0.445854 0.571196 0.17843907 :BAN00036: 36 0.446494 0.629261 0.05917838 :BAN00037: 37 0.532987 0.682846 0.00000000 :BAN00038: 38 0.534363 0.714902 0.00000000 :BAN00039: 39 0.673522 0.815716 0.00000000 :BAN00040: 40 0.726028 0.865046 0.00000000 :BAN00041: 41 0.808633 0.942245 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2661 1.2838 1.1728 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3821 0.2682 6.1230 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.671477 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5283 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5834 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.529547 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846760 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2123 0.3380 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.576132 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187329702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314347763 Ry :2S 001: 2S -59.239830188 Ry :2PP001: 2P* -50.941904962 Ry :2P 001: 2P -50.024494119 Ry :3S 001: 3S -5.909209454 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.018 0.000 0.000 395.018 :1S 002: 1S -860.146521977 Ry :2S 002: 2S -108.279231994 Ry :2PP002: 2P* -96.635737519 Ry :2P 002: 2P -93.948459822 Ry :3S 002: 3S -13.036786373 Ry :3PP002: 3P* -9.125770970 Ry :3P 002: 3P -8.756740655 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954994066 Ry :2S 003: 2S -157.564056846 Ry :2PP003: 2P* -143.302504133 Ry :2P 003: 2P -138.274459973 Ry :3S 003: 3S -23.562263629 Ry :3PP003: 3P* -18.383477609 Ry :3P 003: 3P -17.612689462 Ry :3DD003: 3D* -8.525740416 Ry :3D 003: 3D -8.391236303 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945032 0.000000 14883.094651 14889.039682 :RTO002: 2 39.202851 0.000000 34991.543204 35030.746055 :RTO003: 3 135.881305 0.000000 59854.076616 59989.957921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655190 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782553 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138802 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140491 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467403 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001580 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000261 :DIS : CHARGE DISTANCE ( 0.0001789 for atom 1 spin 1) 0.0001400 :BIG check (qbig,qrms,qtot) 0.596D-04 0.107D-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 13.06990 DISTAN 0.0000793 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002562 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9993 Expected 0.0031 Next 0.5642 All 0.9995 :INFO : Bounds 0.842D-01 0.200D+00 0.177D+00 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 5.388 RED 0.999 PRED 0.003 NEXT 0.564 :INFO : DMIXM and Projections 0.842D-01 0.564D+00 :DIRP : |BROYD|= 0.332D-02 |PRATT|= 0.182D-03 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.709D-02 |PRATT|= 0.100D-02 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.008 0.000 0.000 -117.008 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.008 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.53343 *10**21 V / m**2 V20 TOT/SRF= 1.32799 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76672 0.00000 0.00000 -0.76672 0.00000 0.00000 0.00000 -0.76672 0.00000 0.00000 -0.76672 0.00000 0.00000 0.00000 1.53343 0.00000 0.00000 1.53343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.56302 *10**21 V / m**2 V20 TOT/SRF= 0.48759 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.28151 0.00000 0.00000 -0.28151 0.00000 0.00000 0.00000 -0.28151 0.00000 0.00000 -0.28151 0.00000 0.00000 0.00000 0.56302 0.00000 0.00000 0.56302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62545 *10**21 V / m**2 V20 TOT/SRF= -2.27370 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31272 0.00000 0.00000 1.31272 0.00000 0.00000 0.00000 1.31272 0.00000 0.00000 1.31272 0.00000 0.00000 0.00000 -2.62545 0.00000 0.00000 -2.62545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 518.418 0.000 0.000 -518.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120253E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120253E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073863E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073863E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529188E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529188E-03 :DEN : DENSITY INTEGRALS = -8590.154448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37711 -0.37711 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07106 -0.37711 -0.69395 v5,v5c,v5x -1.07106 -0.37711 -0.69395 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76371 v5,v5c,v5x -1.78134 -1.01762 -0.76371 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201200 -3.4201200 -3.4145271 -3.4145271 -3.4128197 :EIG00006: -3.4116025 -2.0542052 -2.0434493 -2.0434493 -2.0433868 :EIG00011: -2.0433868 -2.0430214 -2.0428219 -2.0426319 -2.0424416 :EIG00016: -2.0419929 -2.0419595 -0.7355743 -0.7294269 -0.7294269 :EIG00021: -0.3699055 -0.2422934 0.1317029 0.2492994 0.2663691 :EIG00026: 0.2663691 0.3115729 0.3429629 0.3429629 0.4178848 :EIG00031: 0.4219993 0.4640170 0.4839090 0.4839090 0.5094448 :EIG00036: 0.6197781 0.6827048 0.6827048 0.7244052 0.7260567 :EIG00041: 0.8574737 0.8820119 0.8843239 0.9359832 0.9501994 :EIG00046: 0.9501994 1.1346407 1.2025960 1.2025960 1.2270412 :EIG00051: 1.2622083 1.2622083 1.4221922 1.4221922 1.4360139 :EIG00056: 1.4367589 1.4530001 1.5245778 1.5663463 1.8144318 :EIG00061: 1.8927685 1.9161905 1.9563652 1.9563652 1.9975941 :EIG00066: 1.9975941 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262800 0.298663 2.00000000 :BAN00027: 27 0.276022 0.319302 2.00000000 :BAN00028: 28 0.300421 0.350851 2.00000000 :BAN00029: 29 0.326110 0.382024 2.00000000 :BAN00030: 30 0.360419 0.420782 2.00000000 :BAN00031: 31 0.366721 0.464109 2.00000000 :BAN00032: 32 0.394983 0.473749 2.00000000 :BAN00033: 33 0.410775 0.493093 1.95021444 :BAN00034: 34 0.429149 0.503674 1.81241145 :BAN00035: 35 0.445953 0.571225 0.17828737 :BAN00036: 36 0.446519 0.629230 0.05908674 :BAN00037: 37 0.533060 0.682847 0.00000000 :BAN00038: 38 0.534433 0.714939 0.00000000 :BAN00039: 39 0.673538 0.815694 0.00000000 :BAN00040: 40 0.726057 0.865053 0.00000000 :BAN00041: 41 0.808630 0.942225 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97505 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56838 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1984 0.0286 2.1284 4.3195 0.0000 1.2666 1.2827 1.1722 2.4768 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2328 0.3822 0.2682 6.1225 0.4009 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.590575 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814861 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0216 0.0110 0.5284 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4634 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2773 1.5835 0.2691 0.0626 0.3834 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.524921 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846848 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575728 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186783919 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5701670117 = 26.2234688324 sum_i Sigma_oo(i)*n(i)/2= 82.2305714241 *n/2= 82.2786859399 :EORB -0.692139576946 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314292757 Ry :2S 001: 2S -59.239764440 Ry :2PP001: 2P* -50.941840539 Ry :2P 001: 2P -50.024429595 Ry :3S 001: 3S -5.909133441 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 399.105 0.000 0.000 399.105 :1S 002: 1S -860.146575763 Ry :2S 002: 2S -108.279272113 Ry :2PP002: 2P* -96.635779096 Ry :2P 002: 2P -93.948501219 Ry :3S 002: 3S -13.036828650 Ry :3PP002: 3P* -9.125813069 Ry :3P 002: 3P -8.756782769 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954978675 Ry :2S 003: 2S -157.564043864 Ry :2PP003: 2P* -143.302490802 Ry :2P 003: 2P -138.274446738 Ry :3S 003: 3S -23.562271825 Ry :3PP003: 3P* -18.383485785 Ry :3P 003: 3P -17.612698493 Ry :3DD003: 3D* -8.525748454 Ry :3D 003: 3D -8.391244621 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944852 0.000000 14883.097506 14889.042358 :RTO002: 2 39.203676 0.000000 34991.544402 35030.748078 :RTO003: 3 135.881841 0.000000 59854.072766 59989.954607 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001704 :DIS : CHARGE DISTANCE ( 0.0003846 for atom 1 spin 1) 0.0002225 :BIG check (qbig,qrms,qtot) 0.128D-03 0.184D-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 13.06834 DISTAN 0.0001195 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001369 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 1.1314 Expected 0.5642 Next 0.9838 All 0.5836 :INFO : Bounds 0.144D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.916 RED 1.131 PRED 0.564 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.569D-03 |PRATT|= 0.303D-03 ANGLE= 16.3 DEGREES :DIRB : |BROYD|= 0.946D-03 |PRATT|= 0.704D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.921864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 119.313 0.000 0.000 -119.313 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -119.313 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -119.313000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.52907 *10**21 V / m**2 V20 TOT/SRF= 1.32421 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76453 0.00000 0.00000 -0.76453 0.00000 0.00000 0.00000 -0.76453 0.00000 0.00000 -0.76453 0.00000 0.00000 0.00000 1.52907 0.00000 0.00000 1.52907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.55149 *10**21 V / m**2 V20 TOT/SRF= 0.47760 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27575 0.00000 0.00000 -0.27575 0.00000 0.00000 0.00000 -0.27575 0.00000 0.00000 -0.27575 0.00000 0.00000 0.00000 0.55149 0.00000 0.00000 0.55149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28075E+00 :EFG003: EFG = -2.62553 *10**21 V / m**2 V20 TOT/SRF= -2.27378 -0.04152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31277 0.00000 0.00000 1.31277 0.00000 0.00000 0.00000 1.31277 0.00000 0.00000 1.31277 0.00000 0.00000 0.00000 -2.62553 0.00000 0.00000 -2.62553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.755 0.000 0.000 -516.755 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529809E-03 :DEN : DENSITY INTEGRALS = -8590.152410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07106 -0.37710 -0.69396 v5,v5c,v5x -1.07106 -0.37710 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76372 v5,v5c,v5x -1.78134 -1.01763 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201745 -3.4201745 -3.4145820 -3.4145820 -3.4128526 :EIG00006: -3.4116355 -2.0541929 -2.0434394 -2.0434394 -2.0433768 :EIG00011: -2.0433768 -2.0430149 -2.0428154 -2.0426208 -2.0424305 :EIG00016: -2.0419862 -2.0419527 -0.7355640 -0.7294145 -0.7294145 :EIG00021: -0.3699035 -0.2422910 0.1316982 0.2492774 0.2663504 :EIG00026: 0.2663504 0.3115321 0.3429520 0.3429520 0.4178621 :EIG00031: 0.4219726 0.4639676 0.4838849 0.4838849 0.5093929 :EIG00036: 0.6197834 0.6826899 0.6826899 0.7244096 0.7260470 :EIG00041: 0.8574599 0.8820161 0.8843142 0.9359913 0.9502037 :EIG00046: 0.9502037 1.1346412 1.2025920 1.2025920 1.2270374 :EIG00051: 1.2622091 1.2622091 1.4221885 1.4221885 1.4360151 :EIG00056: 1.4367573 1.4530056 1.5245728 1.5663358 1.8144375 :EIG00061: 1.8927694 1.9161958 1.9563663 1.9563663 1.9975953 :EIG00066: 1.9975953 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262782 0.298652 2.00000000 :BAN00027: 27 0.276006 0.319294 2.00000000 :BAN00028: 28 0.300403 0.350824 2.00000000 :BAN00029: 29 0.326096 0.381986 2.00000000 :BAN00030: 30 0.360393 0.420754 2.00000000 :BAN00031: 31 0.366696 0.464059 2.00000000 :BAN00032: 32 0.394954 0.473739 2.00000000 :BAN00033: 33 0.410745 0.493069 1.95023969 :BAN00034: 34 0.429120 0.503653 1.81239431 :BAN00035: 35 0.445924 0.571205 0.17829698 :BAN00036: 36 0.446484 0.629234 0.05906902 :BAN00037: 37 0.533022 0.682832 0.00000000 :BAN00038: 38 0.534395 0.714927 0.00000000 :BAN00039: 39 0.673521 0.815694 0.00000000 :BAN00040: 40 0.726047 0.865048 0.00000000 :BAN00041: 41 0.808626 0.942228 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97502 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56831 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1989 0.0286 2.1283 4.3195 0.0000 1.2649 1.2835 1.1737 2.4769 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1230 0.4008 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.681188 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595510.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2773 1.5831 0.2691 0.0626 0.3832 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.547930 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.574251 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189211898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314368151 Ry :2S 001: 2S -59.239836718 Ry :2PP001: 2P* -50.941913586 Ry :2P 001: 2P -50.024502564 Ry :3S 001: 3S -5.909182902 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.056 0.000 0.000 398.056 :1S 002: 1S -860.146563331 Ry :2S 002: 2S -108.279262339 Ry :2PP002: 2P* -96.635769020 Ry :2P 002: 2P -93.948491181 Ry :3S 002: 3S -13.036819288 Ry :3PP002: 3P* -9.125803754 Ry :3P 002: 3P -8.756773472 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954982500 Ry :2S 003: 2S -157.564046561 Ry :2PP003: 2P* -143.302493697 Ry :2P 003: 2P -138.274449592 Ry :3S 003: 3S -23.562268479 Ry :3PP003: 3P* -18.383482462 Ry :3P 003: 3P -17.612694953 Ry :3DD003: 3D* -8.525745203 Ry :3D 003: 3D -8.391241297 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944210 0.000000 14883.097436 14889.041646 :RTO002: 2 39.199828 0.000000 34991.544161 35030.743989 :RTO003: 3 135.882771 0.000000 59854.073661 59989.956432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3659125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136480 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466630 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001393 :DIS : CHARGE DISTANCE ( 0.0005248 for atom 1 spin 1) 0.0003644 :BIG check (qbig,qrms,qtot) 0.175D-03 0.278D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06861 DISTAN 0.0001343 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001573 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 1.1364 Expected 0.9838 Next 0.7853 All 1.1448 :INFO : Bounds 0.888D-01 0.200D+00 0.127D+00 0.888D-01 :DIRM : MEMORY 8/8 RESCALE 4.562 RED 1.136 PRED 0.984 NEXT 0.785 :INFO : DMIXM and Projections 0.888D-01 0.785D+00 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.276D-03 ANGLE= 93.7 DEGREES :DIRB : |BROYD|= 0.867D-03 |PRATT|= 0.694D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.699 0.000 0.000 -118.699 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.699 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46568E+00 :EFG001: EFG = 1.53795 *10**21 V / m**2 V20 TOT/SRF= 1.33190 -0.02684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76897 0.00000 0.00000 -0.76897 0.00000 0.00000 0.00000 -0.76897 0.00000 0.00000 -0.76897 0.00000 0.00000 0.00000 1.53795 0.00000 0.00000 1.53795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.55732 *10**21 V / m**2 V20 TOT/SRF= 0.48266 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27866 0.00000 0.00000 -0.27866 0.00000 0.00000 0.00000 -0.27866 0.00000 0.00000 -0.27866 0.00000 0.00000 0.00000 0.55732 0.00000 0.00000 0.55732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62558 *10**21 V / m**2 V20 TOT/SRF= -2.27382 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31279 0.00000 0.00000 1.31279 0.00000 0.00000 0.00000 1.31279 0.00000 0.00000 1.31279 0.00000 0.00000 0.00000 -2.62558 0.00000 0.00000 -2.62558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 516.860 0.000 0.000 -516.860 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120375E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120375E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073226E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073226E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528721E-03 :DEN : DENSITY INTEGRALS = -8590.151638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37712 -0.37712 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07107 -0.37712 -0.69396 v5,v5c,v5x -1.07107 -0.37712 -0.69396 :VZERY:v0,v0c,v0x -1.78135 -1.01763 -0.76372 v5,v5c,v5x -1.78135 -1.01763 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201534 -3.4201534 -3.4145609 -3.4145609 -3.4128716 :EIG00006: -3.4116546 -2.0542019 -2.0434518 -2.0434518 -2.0433892 :EIG00011: -2.0433892 -2.0430260 -2.0428265 -2.0426338 -2.0424435 :EIG00016: -2.0419973 -2.0419639 -0.7355714 -0.7294244 -0.7294244 :EIG00021: -0.3699031 -0.2422930 0.1316969 0.2492932 0.2663511 :EIG00026: 0.2663511 0.3115570 0.3429533 0.3429533 0.4178535 :EIG00031: 0.4219646 0.4639943 0.4838864 0.4838864 0.5094186 :EIG00036: 0.6197728 0.6826844 0.6826844 0.7244073 0.7260479 :EIG00041: 0.8574685 0.8820093 0.8843128 0.9359808 0.9502018 :EIG00046: 0.9502018 1.1346351 1.2025932 1.2025932 1.2270319 :EIG00051: 1.2622084 1.2622084 1.4221870 1.4221870 1.4360129 :EIG00056: 1.4367575 1.4530044 1.5245723 1.5663417 1.8144356 :EIG00061: 1.8927726 1.9161857 1.9563673 1.9563673 1.9975951 :EIG00066: 1.9975951 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262783 0.298654 2.00000000 :BAN00027: 27 0.276007 0.319296 2.00000000 :BAN00028: 28 0.300408 0.350836 2.00000000 :BAN00029: 29 0.326100 0.382002 2.00000000 :BAN00030: 30 0.360397 0.420748 2.00000000 :BAN00031: 31 0.366698 0.464086 2.00000000 :BAN00032: 32 0.394958 0.473739 2.00000000 :BAN00033: 33 0.410744 0.493071 1.95022031 :BAN00034: 34 0.429119 0.503646 1.81245017 :BAN00035: 35 0.445938 0.571206 0.17827517 :BAN00036: 36 0.446486 0.629223 0.05905435 :BAN00037: 37 0.533032 0.682826 0.00000000 :BAN00038: 38 0.534405 0.714930 0.00000000 :BAN00039: 39 0.673520 0.815690 0.00000000 :BAN00040: 40 0.726048 0.865046 0.00000000 :BAN00041: 41 0.808624 0.942222 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97502 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56832 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1989 0.0286 2.1283 4.3195 0.0000 1.2650 1.2834 1.1736 2.4770 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1230 0.4008 0.0221 0.3149 :VZZ001: EFG INSIDE SPHERE 1 = 1.668473 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5832 0.2691 0.0626 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.547102 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.574457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189309457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314373256 Ry :2S 001: 2S -59.239840631 Ry :2PP001: 2P* -50.941917831 Ry :2P 001: 2P -50.024506777 Ry :3S 001: 3S -5.909175806 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 398.152 0.000 0.000 398.152 :1S 002: 1S -860.146577736 Ry :2S 002: 2S -108.279274707 Ry :2PP002: 2P* -96.635781604 Ry :2P 002: 2P -93.948503737 Ry :3S 002: 3S -13.036831793 Ry :3PP002: 3P* -9.125816218 Ry :3P 002: 3P -8.756785928 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954986856 Ry :2S 003: 2S -157.564050894 Ry :2PP003: 2P* -143.302498057 Ry :2P 003: 2P -138.274453951 Ry :3S 003: 3S -23.562273901 Ry :3PP003: 3P* -18.383487896 Ry :3P 003: 3P -17.612700448 Ry :3DD003: 3D* -8.525750666 Ry :3D 003: 3D -8.391246781 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944109 0.000000 14883.097908 14889.042017 :RTO002: 2 39.200058 0.000000 34991.544277 35030.744336 :RTO003: 3 135.882871 0.000000 59854.073341 59989.956213 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3659827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466570 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001603 :DIS : CHARGE DISTANCE ( 0.0004993 for atom 1 spin 1) 0.0003373 :BIG check (qbig,qrms,qtot) 0.166D-03 0.258D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06848 DISTAN 0.0001307 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001365 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 0.9219 Expected 0.7853 Next 0.4167 All 0.8833 :INFO : Bounds 0.101D+00 0.200D+00 0.240D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.225 RED 0.922 PRED 0.785 NEXT 0.417 :INFO : DMIXM and Projections 0.101D+00 0.417D+00 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.281D-03 ANGLE= 10.9 DEGREES :DIRB : |BROYD|= 0.314D-02 |PRATT|= 0.687D-03 ANGLE= 16.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3694079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.708 0.000 0.000 -118.708 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.708 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.708000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46582E+00 :EFG001: EFG = 1.56224 *10**21 V / m**2 V20 TOT/SRF= 1.35294 -0.02643 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78112 0.00000 0.00000 -0.78112 0.00000 0.00000 0.00000 -0.78112 0.00000 0.00000 -0.78112 0.00000 0.00000 0.00000 1.56224 0.00000 0.00000 1.56224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.54926 *10**21 V / m**2 V20 TOT/SRF= 0.47568 -0.00541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27463 0.00000 0.00000 -0.27463 0.00000 0.00000 0.00000 -0.27463 0.00000 0.00000 -0.27463 0.00000 0.00000 0.00000 0.54926 0.00000 0.00000 0.54926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28070E+00 :EFG003: EFG = -2.62470 *10**21 V / m**2 V20 TOT/SRF= -2.27305 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31235 0.00000 0.00000 1.31235 0.00000 0.00000 0.00000 1.31235 0.00000 0.00000 1.31235 0.00000 0.00000 0.00000 -2.62470 0.00000 0.00000 -2.62470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.947 0.000 0.000 -509.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9521367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9521367E-03 :DEN : DENSITY INTEGRALS = -8590.141537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37720 -0.37720 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01768 -1.01768 :VZERO:v0,v0c,v0x -1.07117 -0.37720 -0.69397 v5,v5c,v5x -1.07117 -0.37720 -0.69397 :VZERY:v0,v0c,v0x -1.78140 -1.01768 -0.76372 v5,v5c,v5x -1.78140 -1.01768 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201552 -3.4201552 -3.4145635 -3.4145635 -3.4130043 :EIG00006: -3.4117875 -2.0542210 -2.0435304 -2.0435304 -2.0434679 :EIG00011: -2.0434679 -2.0431112 -2.0429117 -2.0427111 -2.0425208 :EIG00016: -2.0420819 -2.0420485 -0.7355881 -0.7294506 -0.7294506 :EIG00021: -0.3698932 -0.2423042 0.1316782 0.2493435 0.2663304 :EIG00026: 0.2663304 0.3116222 0.3429489 0.3429489 0.4177706 :EIG00031: 0.4218874 0.4640346 0.4838623 0.4838623 0.5094529 :EIG00036: 0.6197042 0.6826110 0.6826110 0.7244074 0.7260178 :EIG00041: 0.8574954 0.8819756 0.8842978 0.9359274 0.9502066 :EIG00046: 0.9502066 1.1346025 1.2025865 1.2025865 1.2269731 :EIG00051: 1.2622092 1.2622092 1.4221706 1.4221706 1.4359975 :EIG00056: 1.4367495 1.4530287 1.5245524 1.5663620 1.8144541 :EIG00061: 1.8928103 1.9161278 1.9563808 1.9563808 1.9976110 :EIG00066: 1.9976110 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262763 0.298638 2.00000000 :BAN00027: 27 0.275986 0.319296 2.00000000 :BAN00028: 28 0.300407 0.350867 2.00000000 :BAN00029: 29 0.326098 0.382027 2.00000000 :BAN00030: 30 0.360387 0.420679 2.00000000 :BAN00031: 31 0.366685 0.464127 2.00000000 :BAN00032: 32 0.394928 0.473712 2.00000000 :BAN00033: 33 0.410699 0.493049 1.95011124 :BAN00034: 34 0.429062 0.503560 1.81269820 :BAN00035: 35 0.445949 0.571163 0.17821339 :BAN00036: 36 0.446446 0.629154 0.05897717 :BAN00037: 37 0.533018 0.682754 0.00000000 :BAN00038: 38 0.534391 0.714912 0.00000000 :BAN00039: 39 0.673478 0.815678 0.00000000 :BAN00040: 40 0.726018 0.865011 0.00000000 :BAN00041: 41 0.808595 0.942194 0.00000000 Energy to separate low and high energystates: 0.08168 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56830 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1989 0.0286 2.1283 4.3194 0.0000 1.2653 1.2828 1.1734 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1231 0.4007 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.626649 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814623 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5833 0.2691 0.0626 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.544880 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.577135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191834222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314538434 Ry :2S 001: 2S -59.240008755 Ry :2PP001: 2P* -50.942087701 Ry :2P 001: 2P -50.024676448 Ry :3S 001: 3S -5.909231125 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.011 0.000 0.000 394.011 :1S 002: 1S -860.146666429 Ry :2S 002: 2S -108.279358905 Ry :2PP002: 2P* -96.635866274 Ry :2P 002: 2P -93.948588336 Ry :3S 002: 3S -13.036915042 Ry :3PP002: 3P* -9.125899282 Ry :3P 002: 3P -8.756868915 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955032882 Ry :2S 003: 2S -157.564093955 Ry :2PP003: 2P* -143.302541789 Ry :2P 003: 2P -138.274497558 Ry :3S 003: 3S -23.562301550 Ry :3PP003: 3P* -18.383515699 Ry :3P 003: 3P -17.612727793 Ry :3DD003: 3D* -8.525778974 Ry :3D 003: 3D -8.391274938 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943326 0.000000 14883.099371 14889.042696 :RTO002: 2 39.201500 0.000000 34991.543933 35030.745434 :RTO003: 3 135.882816 0.000000 59854.074962 59989.957779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3658473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3694079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000942 :DIS : CHARGE DISTANCE ( 0.0002318 for atom 1 spin 1) 0.0001302 :BIG check (qbig,qrms,qtot) 0.773D-04 0.110D-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 13.06907 DISTAN 0.0000499 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000567 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.3987 Expected 0.4167 Next 0.8571 All 0.4102 :INFO : Bounds 0.200D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.983 RED 0.399 PRED 0.417 NEXT 0.857 :INFO : DMIXM and Projections 0.117D+00 0.857D+00 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.117D-03 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.630D-03 |PRATT|= 0.324D-03 ANGLE= 64.7 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693732 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467321 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.936 0.000 0.000 -115.936 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.936 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56351 *10**21 V / m**2 V20 TOT/SRF= 1.35404 -0.02647 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78176 0.00000 0.00000 -0.78176 0.00000 0.00000 0.00000 -0.78176 0.00000 0.00000 -0.78176 0.00000 0.00000 0.00000 1.56351 0.00000 0.00000 1.56351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.55183 *10**21 V / m**2 V20 TOT/SRF= 0.47790 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27592 0.00000 0.00000 -0.27592 0.00000 0.00000 0.00000 -0.27592 0.00000 0.00000 -0.27592 0.00000 0.00000 0.00000 0.55183 0.00000 0.00000 0.55183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28072E+00 :EFG003: EFG = -2.62503 *10**21 V / m**2 V20 TOT/SRF= -2.27334 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31251 0.00000 0.00000 1.31251 0.00000 0.00000 0.00000 1.31251 0.00000 0.00000 1.31251 0.00000 0.00000 0.00000 -2.62503 0.00000 0.00000 -2.62503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.378 0.000 0.000 -511.378 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4072657E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4072657E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9521163E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9521163E-03 :DEN : DENSITY INTEGRALS = -8590.143579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07115 -0.37717 -0.69397 v5,v5c,v5x -1.07115 -0.37717 -0.69397 :VZERY:v0,v0c,v0x -1.78139 -1.01767 -0.76372 v5,v5c,v5x -1.78139 -1.01767 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201411 -3.4201411 -3.4145492 -3.4145492 -3.4129941 :EIG00006: -3.4117772 -2.0542125 -2.0435216 -2.0435216 -2.0434591 :EIG00011: -2.0434591 -2.0431013 -2.0429019 -2.0427026 -2.0425122 :EIG00016: -2.0420721 -2.0420387 -0.7355818 -0.7294406 -0.7294406 :EIG00021: -0.3698972 -0.2423050 0.1316824 0.2493423 0.2663311 :EIG00026: 0.2663311 0.3116232 0.3429473 0.3429473 0.4177794 :EIG00031: 0.4218931 0.4640432 0.4838650 0.4838650 0.5094622 :EIG00036: 0.6197170 0.6826222 0.6826222 0.7244058 0.7260252 :EIG00041: 0.8574939 0.8819829 0.8842961 0.9359412 0.9502085 :EIG00046: 0.9502085 1.1346038 1.2025883 1.2025883 1.2269843 :EIG00051: 1.2622100 1.2622100 1.4221732 1.4221732 1.4359977 :EIG00056: 1.4367517 1.4530231 1.5245558 1.5663598 1.8144476 :EIG00061: 1.8928042 1.9161400 1.9563804 1.9563804 1.9976069 :EIG00066: 1.9976069 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262763 0.298641 2.00000000 :BAN00027: 27 0.275987 0.319294 2.00000000 :BAN00028: 28 0.300408 0.350865 2.00000000 :BAN00029: 29 0.326098 0.382030 2.00000000 :BAN00030: 30 0.360389 0.420684 2.00000000 :BAN00031: 31 0.366686 0.464135 2.00000000 :BAN00032: 32 0.394935 0.473720 2.00000000 :BAN00033: 33 0.410705 0.493051 1.95012564 :BAN00034: 34 0.429070 0.503571 1.81269227 :BAN00035: 35 0.445955 0.571172 0.17820705 :BAN00036: 36 0.446452 0.629167 0.05897861 :BAN00037: 37 0.533026 0.682765 0.00000000 :BAN00038: 38 0.534398 0.714919 0.00000000 :BAN00039: 39 0.673485 0.815680 0.00000000 :BAN00040: 40 0.726025 0.865020 0.00000000 :BAN00041: 41 0.808600 0.942200 0.00000000 Energy to separate low and high energystates: 0.08168 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97500 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56831 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1989 0.0286 2.1283 4.3194 0.0000 1.2653 1.2828 1.1734 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1230 0.4008 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.625326 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5833 0.2691 0.0626 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.545062 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.576611 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191374979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314493564 Ry :2S 001: 2S -59.239966849 Ry :2PP001: 2P* -50.942044945 Ry :2P 001: 2P -50.024633776 Ry :3S 001: 3S -5.909216193 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.868 0.000 0.000 394.868 :1S 002: 1S -860.146656859 Ry :2S 002: 2S -108.279349358 Ry :2PP002: 2P* -96.635856743 Ry :2P 002: 2P -93.948578804 Ry :3S 002: 3S -13.036905525 Ry :3PP002: 3P* -9.125889803 Ry :3P 002: 3P -8.756859454 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955018858 Ry :2S 003: 2S -157.564080576 Ry :2PP003: 2P* -143.302528269 Ry :2P 003: 2P -138.274484064 Ry :3S 003: 3S -23.562291107 Ry :3PP003: 3P* -18.383505226 Ry :3P 003: 3P -17.612717404 Ry :3DD003: 3D* -8.525768410 Ry :3D 003: 3D -8.391264402 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943476 0.000000 14883.098944 14889.042420 :RTO002: 2 39.201372 0.000000 34991.544014 35030.745386 :RTO003: 3 135.882749 0.000000 59854.074667 59989.957416 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3658916 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693732 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467321 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001413 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000974 :DIS : CHARGE DISTANCE ( 0.0001413 for atom 1 spin 1) 0.0000958 :BIG check (qbig,qrms,qtot) 0.471D-04 0.737D-04 0.958D-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 13.06894 DISTAN 0.0000563 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000364 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.9189 Expected 0.8571 Next 0.3194 All 0.7122 :INFO : Bounds 0.164D+00 0.200D+00 0.313D+00 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 3.577 RED 0.919 PRED 0.857 NEXT 0.319 :INFO : DMIXM and Projections 0.164D+00 0.319D+00 :DIRP : |BROYD|= 0.749D-03 |PRATT|= 0.167D-03 ANGLE= 2.8 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.320D-03 ANGLE= 7.7 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693876 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138135 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.510 0.000 0.000 -116.510 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.510 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46579E+00 :EFG001: EFG = 1.56414 *10**21 V / m**2 V20 TOT/SRF= 1.35458 -0.02638 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78207 0.00000 0.00000 -0.78207 0.00000 0.00000 0.00000 -0.78207 0.00000 0.00000 -0.78207 0.00000 0.00000 0.00000 1.56414 0.00000 0.00000 1.56414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.53418 *10**21 V / m**2 V20 TOT/SRF= 0.46261 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26709 0.00000 0.00000 -0.26709 0.00000 0.00000 0.00000 -0.26709 0.00000 0.00000 -0.26709 0.00000 0.00000 0.00000 0.53418 0.00000 0.00000 0.53418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62545 *10**21 V / m**2 V20 TOT/SRF= -2.27370 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31272 0.00000 0.00000 1.31272 0.00000 0.00000 0.00000 1.31272 0.00000 0.00000 1.31272 0.00000 0.00000 0.00000 -2.62545 0.00000 0.00000 -2.62545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.737 0.000 0.000 -509.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9516390E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9516390E-03 :DEN : DENSITY INTEGRALS = -8590.145175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78141 -1.01769 -0.76372 v5,v5c,v5x -1.78141 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201276 -3.4201276 -3.4145357 -3.4145357 -3.4129998 :EIG00006: -3.4117830 -2.0541804 -2.0435233 -2.0435233 -2.0434608 :EIG00011: -2.0434608 -2.0431099 -2.0429104 -2.0427023 -2.0425120 :EIG00016: -2.0420803 -2.0420469 -0.7355598 -0.7294057 -0.7294057 :EIG00021: -0.3699011 -0.2423097 0.1316876 0.2493498 0.2663245 :EIG00026: 0.2663245 0.3116332 0.3429416 0.3429416 0.4177742 :EIG00031: 0.4218834 0.4640564 0.4838623 0.4838623 0.5094761 :EIG00036: 0.6197278 0.6826192 0.6826192 0.7244069 0.7260263 :EIG00041: 0.8574962 0.8819971 0.8842864 0.9359685 0.9502236 :EIG00046: 0.9502236 1.1345963 1.2025871 1.2025871 1.2269884 :EIG00051: 1.2622180 1.2622180 1.4221740 1.4221740 1.4359904 :EIG00056: 1.4367524 1.4530309 1.5245522 1.5663600 1.8144473 :EIG00061: 1.8928091 1.9161566 1.9563892 1.9563892 1.9976086 :EIG00066: 1.9976086 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319287 2.00000000 :BAN00028: 28 0.300410 0.350867 2.00000000 :BAN00029: 29 0.326095 0.382036 2.00000000 :BAN00030: 30 0.360389 0.420676 2.00000000 :BAN00031: 31 0.366683 0.464149 2.00000000 :BAN00032: 32 0.394934 0.473725 2.00000000 :BAN00033: 33 0.410704 0.493048 1.95011451 :BAN00034: 34 0.429068 0.503562 1.81272624 :BAN00035: 35 0.445961 0.571174 0.17818513 :BAN00036: 36 0.446451 0.629178 0.05896588 :BAN00037: 37 0.533032 0.682762 0.00000000 :BAN00038: 38 0.534404 0.714922 0.00000000 :BAN00039: 39 0.673482 0.815688 0.00000000 :BAN00040: 40 0.726026 0.865028 0.00000000 :BAN00041: 41 0.808602 0.942211 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56831 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078959 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1989 0.0286 2.1283 4.3194 0.0000 1.2653 1.2827 1.1733 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1230 0.4008 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.618881 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5833 0.2691 0.0626 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.545583 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.576522 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191149386 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314424381 Ry :2S 001: 2S -59.239917715 Ry :2PP001: 2P* -50.941992750 Ry :2P 001: 2P -50.024581853 Ry :3S 001: 3S -5.909207905 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.784 0.000 0.000 393.784 :1S 002: 1S -860.146659625 Ry :2S 002: 2S -108.279354333 Ry :2PP002: 2P* -96.635861571 Ry :2P 002: 2P -93.948583647 Ry :3S 002: 3S -13.036908769 Ry :3PP002: 3P* -9.125893163 Ry :3P 002: 3P -8.756862824 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955010179 Ry :2S 003: 2S -157.564071539 Ry :2PP003: 2P* -143.302519224 Ry :2P 003: 2P -138.274475005 Ry :3S 003: 3S -23.562274900 Ry :3PP003: 3P* -18.383488994 Ry :3P 003: 3P -17.612700836 Ry :3DD003: 3D* -8.525752137 Ry :3D 003: 3D -8.391248020 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943580 0.000000 14883.096836 14889.040416 :RTO002: 2 39.201602 0.000000 34991.543601 35030.745203 :RTO003: 3 135.882428 0.000000 59854.076260 59989.958687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3659018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693876 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138135 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000204 :DIS : CHARGE DISTANCE ( 0.0000462 for atom 1 spin 1) 0.0000318 :BIG check (qbig,qrms,qtot) 0.154D-04 0.240D-04 0.318D-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 13.06950 DISTAN 0.0000143 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000126 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.3037 Expected 0.3194 Next 0.6940 All 0.3259 :INFO : Bounds 0.328D+00 0.200D+00 0.144D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 3.365 RED 0.304 PRED 0.319 NEXT 0.694 :INFO : DMIXM and Projections 0.144D+00 0.694D+00 :DIRP : |BROYD|= 0.993D-04 |PRATT|= 0.351D-04 ANGLE= 36.9 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.902D-04 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693996 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780929 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913319 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.953 0.000 0.000 -115.953 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.953 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56429 *10**21 V / m**2 V20 TOT/SRF= 1.35471 -0.02636 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78214 0.00000 0.00000 -0.78214 0.00000 0.00000 0.00000 -0.78214 0.00000 0.00000 -0.78214 0.00000 0.00000 0.00000 1.56429 0.00000 0.00000 1.56429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.53203 *10**21 V / m**2 V20 TOT/SRF= 0.46075 -0.00550 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26602 0.00000 0.00000 -0.26602 0.00000 0.00000 0.00000 -0.26602 0.00000 0.00000 -0.26602 0.00000 0.00000 0.00000 0.53203 0.00000 0.00000 0.53203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62546 *10**21 V / m**2 V20 TOT/SRF= -2.27371 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31273 0.00000 0.00000 1.31273 0.00000 0.00000 0.00000 1.31273 0.00000 0.00000 1.31273 0.00000 0.00000 0.00000 -2.62546 0.00000 0.00000 -2.62546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.343 0.000 0.000 -509.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070750E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070750E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515915E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515915E-03 :DEN : DENSITY INTEGRALS = -8590.144470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78141 -1.01769 -0.76372 v5,v5c,v5x -1.78141 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201346 -3.4201346 -3.4145427 -3.4145427 -3.4130097 :EIG00006: -3.4117929 -2.0541815 -2.0435242 -2.0435242 -2.0434617 :EIG00011: -2.0434617 -2.0431116 -2.0429121 -2.0427031 -2.0425128 :EIG00016: -2.0420819 -2.0420485 -0.7355608 -0.7294068 -0.7294068 :EIG00021: -0.3699001 -0.2423095 0.1316868 0.2493494 0.2663214 :EIG00026: 0.2663214 0.3116311 0.3429403 0.3429403 0.4177678 :EIG00031: 0.4218766 0.4640520 0.4838584 0.4838584 0.5094712 :EIG00036: 0.6197250 0.6826146 0.6826146 0.7244074 0.7260243 :EIG00041: 0.8574955 0.8819958 0.8842846 0.9359667 0.9502238 :EIG00046: 0.9502238 1.1345947 1.2025867 1.2025867 1.2269858 :EIG00051: 1.2622184 1.2622184 1.4221730 1.4221730 1.4359902 :EIG00056: 1.4367518 1.4530322 1.5245505 1.5663597 1.8144485 :EIG00061: 1.8928107 1.9161541 1.9563899 1.9563899 1.9976091 :EIG00066: 1.9976091 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262754 0.298634 2.00000000 :BAN00027: 27 0.275977 0.319286 2.00000000 :BAN00028: 28 0.300408 0.350865 2.00000000 :BAN00029: 29 0.326094 0.382032 2.00000000 :BAN00030: 30 0.360385 0.420670 2.00000000 :BAN00031: 31 0.366679 0.464144 2.00000000 :BAN00032: 32 0.394930 0.473723 2.00000000 :BAN00033: 33 0.410699 0.493044 1.95011460 :BAN00034: 34 0.429062 0.503556 1.81273798 :BAN00035: 35 0.445958 0.571169 0.17818673 :BAN00036: 36 0.446445 0.629175 0.05896069 :BAN00037: 37 0.533027 0.682757 0.00000000 :BAN00038: 38 0.534399 0.714921 0.00000000 :BAN00039: 39 0.673479 0.815687 0.00000000 :BAN00040: 40 0.726024 0.865026 0.00000000 :BAN00041: 41 0.808600 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56830 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1989 0.0286 2.1283 4.3194 0.0000 1.2654 1.2827 1.1733 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1230 0.4008 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.617888 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5833 0.2691 0.0626 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.545676 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.576637 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191345210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314442040 Ry :2S 001: 2S -59.239934763 Ry :2PP001: 2P* -50.942010026 Ry :2P 001: 2P -50.024599105 Ry :3S 001: 3S -5.909216546 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.542 0.000 0.000 393.542 :1S 002: 1S -860.146660580 Ry :2S 002: 2S -108.279355554 Ry :2PP002: 2P* -96.635862764 Ry :2P 002: 2P -93.948584842 Ry :3S 002: 3S -13.036909947 Ry :3PP002: 3P* -9.125894347 Ry :3P 002: 3P -8.756864008 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955013711 Ry :2S 003: 2S -157.564075175 Ry :2PP003: 2P* -143.302522819 Ry :2P 003: 2P -138.274478605 Ry :3S 003: 3S -23.562278210 Ry :3PP003: 3P* -18.383492291 Ry :3P 003: 3P -17.612704101 Ry :3DD003: 3D* -8.525755397 Ry :3D 003: 3D -8.391251269 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943550 0.000000 14883.096853 14889.040403 :RTO002: 2 39.201619 0.000000 34991.543536 35030.745155 :RTO003: 3 135.882437 0.000000 59854.076456 59989.958892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3658541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693996 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780929 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000195 :DIS : CHARGE DISTANCE ( 0.0000230 for atom 1 spin 1) 0.0000214 :BIG check (qbig,qrms,qtot) 0.766D-05 0.151D-04 0.214D-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 13.06959 DISTAN 0.0000112 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000094 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.7631 Expected 0.6940 Next 0.4601 All 0.7471 :INFO : Bounds 0.200D+00 0.200D+00 0.217D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.174 RED 0.763 PRED 0.694 NEXT 0.460 :INFO : DMIXM and Projections 0.200D+00 0.460D+00 :DIRP : |BROYD|= 0.831D-04 |PRATT|= 0.360D-04 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.202D-03 |PRATT|= 0.927D-04 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.801 0.000 0.000 -115.801 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.801 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56302 *10**21 V / m**2 V20 TOT/SRF= 1.35361 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78151 0.00000 0.00000 -0.78151 0.00000 0.00000 0.00000 -0.78151 0.00000 0.00000 -0.78151 0.00000 0.00000 0.00000 1.56302 0.00000 0.00000 1.56302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.53037 *10**21 V / m**2 V20 TOT/SRF= 0.45932 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26519 0.00000 0.00000 -0.26519 0.00000 0.00000 0.00000 -0.26519 0.00000 0.00000 -0.26519 0.00000 0.00000 0.00000 0.53037 0.00000 0.00000 0.53037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62566 *10**21 V / m**2 V20 TOT/SRF= -2.27389 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31283 0.00000 0.00000 1.31283 0.00000 0.00000 0.00000 1.31283 0.00000 0.00000 1.31283 0.00000 0.00000 0.00000 -2.62566 0.00000 0.00000 -2.62566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.674 0.000 0.000 -509.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070951E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070951E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515781E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515781E-03 :DEN : DENSITY INTEGRALS = -8590.144847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78141 -1.01769 -0.76372 v5,v5c,v5x -1.78141 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201316 -3.4201316 -3.4145397 -3.4145397 -3.4130032 :EIG00006: -3.4117864 -2.0541870 -2.0435179 -2.0435179 -2.0434553 :EIG00011: -2.0434553 -2.0431052 -2.0429057 -2.0426968 -2.0425065 :EIG00016: -2.0420755 -2.0420421 -0.7355654 -0.7294112 -0.7294112 :EIG00021: -0.3698986 -0.2423073 0.1316888 0.2493499 0.2663241 :EIG00026: 0.2663241 0.3116317 0.3429424 0.3429424 0.4177722 :EIG00031: 0.4218809 0.4640537 0.4838610 0.4838610 0.5094730 :EIG00036: 0.6197251 0.6826188 0.6826188 0.7244077 0.7260271 :EIG00041: 0.8574960 0.8819954 0.8842862 0.9359658 0.9502219 :EIG00046: 0.9502219 1.1345955 1.2025879 1.2025879 1.2269884 :EIG00051: 1.2622191 1.2622191 1.4221741 1.4221741 1.4359918 :EIG00056: 1.4367519 1.4530311 1.5245509 1.5663604 1.8144482 :EIG00061: 1.8928096 1.9161533 1.9563893 1.9563893 1.9976083 :EIG00066: 1.9976083 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262756 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350867 2.00000000 :BAN00029: 29 0.326096 0.382034 2.00000000 :BAN00030: 30 0.360387 0.420674 2.00000000 :BAN00031: 31 0.366682 0.464146 2.00000000 :BAN00032: 32 0.394933 0.473724 2.00000000 :BAN00033: 33 0.410702 0.493047 1.95011581 :BAN00034: 34 0.429066 0.503561 1.81272659 :BAN00035: 35 0.445959 0.571172 0.17818783 :BAN00036: 36 0.446449 0.629175 0.05896246 :BAN00037: 37 0.533030 0.682761 0.00000000 :BAN00038: 38 0.534402 0.714923 0.00000000 :BAN00039: 39 0.673482 0.815687 0.00000000 :BAN00040: 40 0.726027 0.865027 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56831 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078983 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1989 0.0286 2.1283 4.3194 0.0000 1.2653 1.2827 1.1733 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3821 0.2680 6.1230 0.4008 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.619100 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5833 0.2691 0.0626 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.545685 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3383 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.576488 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.191143714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5907245559 = 26.2257805238 sum_i Sigma_oo(i)*n(i)/2= 82.245037154 *n/2= 82.2299758201 :EORB -0.681957417248 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314437274 Ry :2S 001: 2S -59.239928269 Ry :2PP001: 2P* -50.942003706 Ry :2P 001: 2P -50.024592769 Ry :3S 001: 3S -5.909212123 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.740 0.000 0.000 393.740 :1S 002: 1S -860.146654162 Ry :2S 002: 2S -108.279349619 Ry :2PP002: 2P* -96.635856804 Ry :2P 002: 2P -93.948578885 Ry :3S 002: 3S -13.036903335 Ry :3PP002: 3P* -9.125887759 Ry :3P 002: 3P -8.756857417 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955017932 Ry :2S 003: 2S -157.564080286 Ry :2PP003: 2P* -143.302527696 Ry :2P 003: 2P -138.274483518 Ry :3S 003: 3S -23.562286062 Ry :3PP003: 3P* -18.383500082 Ry :3P 003: 3P -17.612711930 Ry :3DD003: 3D* -8.525763004 Ry :3D 003: 3D -8.391258890 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943571 0.000000 14883.096662 14889.040232 :RTO002: 2 39.201521 0.000000 34991.543509 35030.745030 :RTO003: 3 135.882596 0.000000 59854.076514 59989.959110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3658785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138246 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000088 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000088 for atom 1 spin 1) 0.0000071 :BIG check (qbig,qrms,qtot) 0.293D-05 0.515D-05 0.709D-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 13.06965 DISTAN 0.0000051 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000037 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.4276 Expected 0.4601 Next 0.4550 All 0.4052 :INFO : Bounds 0.400D+00 0.200D+00 0.220D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.982 RED 0.428 PRED 0.460 NEXT 0.455 :INFO : DMIXM and Projections 0.200D+00 0.455D+00 :DIRP : |BROYD|= 0.571D-04 |PRATT|= 0.155D-04 ANGLE= 18.4 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.372D-04 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.934 0.000 0.000 -115.934 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.934 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56229 *10**21 V / m**2 V20 TOT/SRF= 1.35298 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78114 0.00000 0.00000 -0.78114 0.00000 0.00000 0.00000 -0.78114 0.00000 0.00000 -0.78114 0.00000 0.00000 0.00000 1.56229 0.00000 0.00000 1.56229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52899 *10**21 V / m**2 V20 TOT/SRF= 0.45812 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26450 0.00000 0.00000 -0.26450 0.00000 0.00000 0.00000 -0.26450 0.00000 0.00000 -0.26450 0.00000 0.00000 0.00000 0.52899 0.00000 0.00000 0.52899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62574 *10**21 V / m**2 V20 TOT/SRF= -2.27396 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31287 0.00000 0.00000 1.31287 0.00000 0.00000 0.00000 1.31287 0.00000 0.00000 1.31287 0.00000 0.00000 0.00000 -2.62574 0.00000 0.00000 -2.62574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.737 0.000 0.000 -509.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515552E-03 :DEN : DENSITY INTEGRALS = -8590.144697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01769 -0.76372 v5,v5c,v5x -1.78142 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201342 -3.4201342 -3.4145423 -3.4145423 -3.4130041 :EIG00006: -3.4117873 -2.0541888 -2.0435166 -2.0435166 -2.0434540 :EIG00011: -2.0434540 -2.0431040 -2.0429045 -2.0426955 -2.0425052 :EIG00016: -2.0420743 -2.0420408 -0.7355668 -0.7294127 -0.7294127 :EIG00021: -0.3698981 -0.2423067 0.1316890 0.2493490 0.2663238 :EIG00026: 0.2663238 0.3116299 0.3429425 0.3429425 0.4177718 :EIG00031: 0.4218803 0.4640514 0.4838604 0.4838604 0.5094706 :EIG00036: 0.6197248 0.6826189 0.6826189 0.7244079 0.7260271 :EIG00041: 0.8574954 0.8819951 0.8842861 0.9359653 0.9502214 :EIG00046: 0.9502214 1.1345956 1.2025881 1.2025881 1.2269885 :EIG00051: 1.2622193 1.2622193 1.4221744 1.4221744 1.4359926 :EIG00056: 1.4367517 1.4530307 1.5245504 1.5663602 1.8144487 :EIG00061: 1.8928095 1.9161526 1.9563892 1.9563892 1.9976082 :EIG00066: 1.9976082 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262756 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350865 2.00000000 :BAN00029: 29 0.326095 0.382032 2.00000000 :BAN00030: 30 0.360386 0.420673 2.00000000 :BAN00031: 31 0.366681 0.464143 2.00000000 :BAN00032: 32 0.394932 0.473724 2.00000000 :BAN00033: 33 0.410702 0.493046 1.95011652 :BAN00034: 34 0.429065 0.503561 1.81272167 :BAN00035: 35 0.445958 0.571172 0.17818770 :BAN00036: 36 0.446447 0.629175 0.05896126 :BAN00037: 37 0.533028 0.682761 0.00000000 :BAN00038: 38 0.534400 0.714923 0.00000000 :BAN00039: 39 0.673482 0.815687 0.00000000 :BAN00040: 40 0.726027 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.395652 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510662 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578987 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189085534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314443869 Ry :2S 001: 2S -59.239933393 Ry :2PP001: 2P* -50.942009062 Ry :2P 001: 2P -50.024598103 Ry :3S 001: 3S -5.909214247 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.775 0.000 0.000 393.775 :1S 002: 1S -860.146653312 Ry :2S 002: 2S -108.279348966 Ry :2PP002: 2P* -96.635856148 Ry :2P 002: 2P -93.948578229 Ry :3S 002: 3S -13.036902010 Ry :3PP002: 3P* -9.125886438 Ry :3P 002: 3P -8.756856084 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955017722 Ry :2S 003: 2S -157.564080779 Ry :2PP003: 2P* -143.302528018 Ry :2P 003: 2P -138.274483868 Ry :3S 003: 3S -23.562288458 Ry :3PP003: 3P* -18.383502441 Ry :3P 003: 3P -17.612714319 Ry :3DD003: 3D* -8.525765261 Ry :3D 003: 3D -8.391261157 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942598 0.000000 14883.096609 14889.039206 :RTO002: 2 39.208859 0.000000 34991.543489 35030.752348 :RTO003: 3 135.881729 0.000000 59854.076567 59989.958296 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771990 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0006380 for atom 1 spin 1) 0.0004444 :BIG check (qbig,qrms,qtot) 0.213D-03 0.351D-03 0.444D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06971 DISTAN 0.0002777 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004482 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 93.6447 Expected 0.4550 Next 0.0110 All 112.4181 :INFO : Bounds 0.100D+00 0.200D+00 0.909D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.932 RED 93.645 PRED 0.455 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.110D-01 :DIRP : |BROYD|= 0.901D-04 |PRATT|= 0.413D-03 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.209D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780942 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138174 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.962 0.000 0.000 -115.962 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.962 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56259 *10**21 V / m**2 V20 TOT/SRF= 1.35325 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78130 0.00000 0.00000 -0.78130 0.00000 0.00000 0.00000 -0.78130 0.00000 0.00000 -0.78130 0.00000 0.00000 0.00000 1.56259 0.00000 0.00000 1.56259 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.53094 *10**21 V / m**2 V20 TOT/SRF= 0.45981 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26547 0.00000 0.00000 -0.26547 0.00000 0.00000 0.00000 -0.26547 0.00000 0.00000 -0.26547 0.00000 0.00000 0.00000 0.53094 0.00000 0.00000 0.53094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62556 *10**21 V / m**2 V20 TOT/SRF= -2.27380 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31278 0.00000 0.00000 1.31278 0.00000 0.00000 0.00000 1.31278 0.00000 0.00000 1.31278 0.00000 0.00000 0.00000 -2.62556 0.00000 0.00000 -2.62556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.572 0.000 0.000 -509.572 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4070779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9516101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9516101E-03 :DEN : DENSITY INTEGRALS = -8590.144709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78141 -1.01769 -0.76372 v5,v5c,v5x -1.78141 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201356 -3.4201356 -3.4145437 -3.4145437 -3.4130039 :EIG00006: -3.4117870 -2.0541846 -2.0435194 -2.0435194 -2.0434569 :EIG00011: -2.0434569 -2.0431067 -2.0429072 -2.0426983 -2.0425080 :EIG00016: -2.0420770 -2.0420436 -0.7355633 -0.7294093 -0.7294093 :EIG00021: -0.3698992 -0.2423080 0.1316879 0.2493478 0.2663230 :EIG00026: 0.2663230 0.3116285 0.3429415 0.3429415 0.4177714 :EIG00031: 0.4218802 0.4640496 0.4838598 0.4838598 0.5094691 :EIG00036: 0.6197259 0.6826177 0.6826177 0.7244078 0.7260257 :EIG00041: 0.8574948 0.8819959 0.8842859 0.9359665 0.9502225 :EIG00046: 0.9502225 1.1345960 1.2025872 1.2025872 1.2269877 :EIG00051: 1.2622186 1.2622186 1.4221738 1.4221738 1.4359916 :EIG00056: 1.4367518 1.4530314 1.5245509 1.5663595 1.8144486 :EIG00061: 1.8928096 1.9161542 1.9563892 1.9563892 1.9976086 :EIG00066: 1.9976086 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262755 0.298635 2.00000000 :BAN00027: 27 0.275979 0.319287 2.00000000 :BAN00028: 28 0.300409 0.350865 2.00000000 :BAN00029: 29 0.326094 0.382031 2.00000000 :BAN00030: 30 0.360386 0.420673 2.00000000 :BAN00031: 31 0.366680 0.464142 2.00000000 :BAN00032: 32 0.394931 0.473723 2.00000000 :BAN00033: 33 0.410701 0.493046 1.95011765 :BAN00034: 34 0.429064 0.503560 1.81272428 :BAN00035: 35 0.445957 0.571171 0.17819020 :BAN00036: 36 0.446447 0.629176 0.05896364 :BAN00037: 37 0.533027 0.682760 0.00000000 :BAN00038: 38 0.534400 0.714921 0.00000000 :BAN00039: 39 0.673481 0.815687 0.00000000 :BAN00040: 40 0.726026 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942210 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56840 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.396134 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510704 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.579066 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189149405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314440985 Ry :2S 001: 2S -59.239932232 Ry :2PP001: 2P* -50.942007653 Ry :2P 001: 2P -50.024596718 Ry :3S 001: 3S -5.909215082 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.678 0.000 0.000 393.678 :1S 002: 1S -860.146655569 Ry :2S 002: 2S -108.279350955 Ry :2PP002: 2P* -96.635858135 Ry :2P 002: 2P -93.948580218 Ry :3S 002: 3S -13.036904933 Ry :3PP002: 3P* -9.125889347 Ry :3P 002: 3P -8.756859005 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955015637 Ry :2S 003: 2S -157.564077658 Ry :2PP003: 2P* -143.302525159 Ry :2P 003: 2P -138.274480967 Ry :3S 003: 3S -23.562282452 Ry :3PP003: 3P* -18.383496496 Ry :3P 003: 3P -17.612708334 Ry :3DD003: 3D* -8.525759493 Ry :3D 003: 3D -8.391255375 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942596 0.000000 14883.096756 14889.039352 :RTO002: 2 39.208899 0.000000 34991.543522 35030.752420 :RTO003: 3 135.881615 0.000000 59854.076475 59989.958090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780942 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138174 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000361 :DIS : CHARGE DISTANCE ( 0.0006351 for atom 1 spin 1) 0.0004468 :BIG check (qbig,qrms,qtot) 0.212D-03 0.352D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06962 DISTAN 0.0002777 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004452 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9965 Expected 0.0110 Next 0.0041 All 0.9935 :INFO : Bounds 0.101D+00 0.200D+00 0.241D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.971 RED 0.997 PRED 0.011 NEXT 0.004 :INFO : DMIXM and Projections 0.101D+00 0.415D-02 :DIRP : |BROYD|= 0.947D-04 |PRATT|= 0.421D-03 ANGLE= 97.9 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.209D-02 ANGLE= 133.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781010 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.894 0.000 0.000 -115.894 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.894 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56251 *10**21 V / m**2 V20 TOT/SRF= 1.35317 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78125 0.00000 0.00000 -0.78125 0.00000 0.00000 0.00000 -0.78125 0.00000 0.00000 -0.78125 0.00000 0.00000 0.00000 1.56251 0.00000 0.00000 1.56251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52952 *10**21 V / m**2 V20 TOT/SRF= 0.45858 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26476 0.00000 0.00000 -0.26476 0.00000 0.00000 0.00000 -0.26476 0.00000 0.00000 -0.26476 0.00000 0.00000 0.00000 0.52952 0.00000 0.00000 0.52952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62575 *10**21 V / m**2 V20 TOT/SRF= -2.27397 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31288 0.00000 0.00000 1.31288 0.00000 0.00000 0.00000 1.31288 0.00000 0.00000 1.31288 0.00000 0.00000 0.00000 -2.62575 0.00000 0.00000 -2.62575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.871 0.000 0.000 -509.871 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071177E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071177E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515492E-03 :DEN : DENSITY INTEGRALS = -8590.144728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37715 -0.37715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37715 -0.69399 v5,v5c,v5x -1.07113 -0.37715 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01769 -0.76372 v5,v5c,v5x -1.78142 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201324 -3.4201324 -3.4145405 -3.4145405 -3.4130034 :EIG00006: -3.4117866 -2.0541899 -2.0435168 -2.0435168 -2.0434543 :EIG00011: -2.0434543 -2.0431039 -2.0429044 -2.0426958 -2.0425055 :EIG00016: -2.0420742 -2.0420408 -0.7355676 -0.7294140 -0.7294140 :EIG00021: -0.3698981 -0.2423067 0.1316891 0.2493497 0.2663245 :EIG00026: 0.2663245 0.3116312 0.3429429 0.3429429 0.4177725 :EIG00031: 0.4218811 0.4640531 0.4838611 0.4838611 0.5094722 :EIG00036: 0.6197243 0.6826196 0.6826196 0.7244077 0.7260275 :EIG00041: 0.8574959 0.8819947 0.8842865 0.9359646 0.9502209 :EIG00046: 0.9502209 1.1345958 1.2025883 1.2025883 1.2269886 :EIG00051: 1.2622192 1.2622192 1.4221746 1.4221746 1.4359928 :EIG00056: 1.4367518 1.4530302 1.5245506 1.5663605 1.8144487 :EIG00061: 1.8928094 1.9161520 1.9563890 1.9563890 1.9976081 :EIG00066: 1.9976081 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298637 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350866 2.00000000 :BAN00029: 29 0.326096 0.382033 2.00000000 :BAN00030: 30 0.360387 0.420674 2.00000000 :BAN00031: 31 0.366682 0.464145 2.00000000 :BAN00032: 32 0.394933 0.473725 2.00000000 :BAN00033: 33 0.410702 0.493047 1.95011838 :BAN00034: 34 0.429066 0.503562 1.81272792 :BAN00035: 35 0.445959 0.571173 0.17819074 :BAN00036: 36 0.446449 0.629174 0.05896296 :BAN00037: 37 0.533029 0.682762 0.00000000 :BAN00038: 38 0.534402 0.714923 0.00000000 :BAN00039: 39 0.673483 0.815687 0.00000000 :BAN00040: 40 0.726027 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.395337 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510580 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189062211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314443918 Ry :2S 001: 2S -59.239932624 Ry :2PP001: 2P* -50.942008402 Ry :2P 001: 2P -50.024597433 Ry :3S 001: 3S -5.909212790 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.860 0.000 0.000 393.860 :1S 002: 1S -860.146653833 Ry :2S 002: 2S -108.279349358 Ry :2PP002: 2P* -96.635856558 Ry :2P 002: 2P -93.948578637 Ry :3S 002: 3S -13.036902200 Ry :3PP002: 3P* -9.125886623 Ry :3P 002: 3P -8.756856264 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955016705 Ry :2S 003: 2S -157.564080034 Ry :2PP003: 2P* -143.302527215 Ry :2P 003: 2P -138.274483075 Ry :3S 003: 3S -23.562288742 Ry :3PP003: 3P* -18.383502714 Ry :3P 003: 3P -17.612714621 Ry :3DD003: 3D* -8.525765506 Ry :3D 003: 3D -8.391261412 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942596 0.000000 14883.096638 14889.039234 :RTO002: 2 39.208861 0.000000 34991.543507 35030.752367 :RTO003: 3 135.881747 0.000000 59854.076505 59989.958252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143332 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781010 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004594 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0006457 for atom 1 spin 1) 0.0004472 :BIG check (qbig,qrms,qtot) 0.215D-03 0.354D-03 0.447D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06971 DISTAN 0.0002786 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004505 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 1.0076 Expected 0.0041 Next 0.0047 All 1.0114 :INFO : Bounds 0.995D-01 0.200D+00 0.212D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.011 RED 1.008 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.995D-01 0.472D-02 :DIRP : |BROYD|= 0.236D-04 |PRATT|= 0.423D-03 ANGLE= 35.9 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.209D-02 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.011 0.000 0.000 -116.011 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.011 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46579E+00 :EFG001: EFG = 1.56195 *10**21 V / m**2 V20 TOT/SRF= 1.35269 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78098 0.00000 0.00000 -0.78098 0.00000 0.00000 0.00000 -0.78098 0.00000 0.00000 -0.78098 0.00000 0.00000 0.00000 1.56195 0.00000 0.00000 1.56195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52929 *10**21 V / m**2 V20 TOT/SRF= 0.45838 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26464 0.00000 0.00000 -0.26464 0.00000 0.00000 0.00000 -0.26464 0.00000 0.00000 -0.26464 0.00000 0.00000 0.00000 0.52929 0.00000 0.00000 0.52929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62576 *10**21 V / m**2 V20 TOT/SRF= -2.27398 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31288 0.00000 0.00000 1.31288 0.00000 0.00000 0.00000 1.31288 0.00000 0.00000 1.31288 0.00000 0.00000 0.00000 -2.62576 0.00000 0.00000 -2.62576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.852 0.000 0.000 -509.852 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515784E-03 :DEN : DENSITY INTEGRALS = -8590.144808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78141 -1.01769 -0.76372 v5,v5c,v5x -1.78141 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201338 -3.4201338 -3.4145419 -3.4145419 -3.4130017 :EIG00006: -3.4117849 -2.0541900 -2.0435152 -2.0435152 -2.0434526 :EIG00011: -2.0434526 -2.0431024 -2.0429029 -2.0426941 -2.0425038 :EIG00016: -2.0420727 -2.0420393 -0.7355678 -0.7294138 -0.7294138 :EIG00021: -0.3698979 -0.2423063 0.1316894 0.2493486 0.2663245 :EIG00026: 0.2663245 0.3116294 0.3429429 0.3429429 0.4177733 :EIG00031: 0.4218819 0.4640511 0.4838611 0.4838611 0.5094705 :EIG00036: 0.6197252 0.6826202 0.6826202 0.7244079 0.7260277 :EIG00041: 0.8574952 0.8819950 0.8842867 0.9359651 0.9502208 :EIG00046: 0.9502208 1.1345961 1.2025882 1.2025882 1.2269893 :EIG00051: 1.2622193 1.2622193 1.4221746 1.4221746 1.4359930 :EIG00056: 1.4367518 1.4530302 1.5245508 1.5663601 1.8144484 :EIG00061: 1.8928089 1.9161527 1.9563888 1.9563888 1.9976079 :EIG00066: 1.9976079 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298637 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350865 2.00000000 :BAN00029: 29 0.326096 0.382032 2.00000000 :BAN00030: 30 0.360387 0.420675 2.00000000 :BAN00031: 31 0.366682 0.464143 2.00000000 :BAN00032: 32 0.394933 0.473725 2.00000000 :BAN00033: 33 0.410703 0.493047 1.95011992 :BAN00034: 34 0.429066 0.503562 1.81272334 :BAN00035: 35 0.445958 0.571173 0.17819269 :BAN00036: 36 0.446448 0.629175 0.05896405 :BAN00037: 37 0.533029 0.682763 0.00000000 :BAN00038: 38 0.534401 0.714923 0.00000000 :BAN00039: 39 0.673483 0.815687 0.00000000 :BAN00040: 40 0.726028 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.396306 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510677 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846802 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578951 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189039859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314442182 Ry :2S 001: 2S -59.239931322 Ry :2PP001: 2P* -50.942007018 Ry :2P 001: 2P -50.024596058 Ry :3S 001: 3S -5.909213086 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.846 0.000 0.000 393.846 :1S 002: 1S -860.146651848 Ry :2S 002: 2S -108.279347518 Ry :2PP002: 2P* -96.635854700 Ry :2P 002: 2P -93.948576782 Ry :3S 002: 3S -13.036900523 Ry :3PP002: 3P* -9.125884954 Ry :3P 002: 3P -8.756854600 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955018530 Ry :2S 003: 2S -157.564081658 Ry :2PP003: 2P* -143.302528880 Ry :2P 003: 2P -138.274484733 Ry :3S 003: 3S -23.562289713 Ry :3PP003: 3P* -18.383503691 Ry :3P 003: 3P -17.612715579 Ry :3DD003: 3D* -8.525766492 Ry :3D 003: 3D -8.391262392 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942605 0.000000 14883.096618 14889.039222 :RTO002: 2 39.208832 0.000000 34991.543499 35030.752332 :RTO003: 3 135.881757 0.000000 59854.076527 59989.958284 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467476 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000262 :DIS : CHARGE DISTANCE ( 0.0006396 for atom 1 spin 1) 0.0004427 :BIG check (qbig,qrms,qtot) 0.213D-03 0.351D-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 13.06970 DISTAN 0.0002770 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004472 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.307D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.9934 Expected 0.0047 Next 0.0055 All 0.9929 :INFO : Bounds 0.100D+00 0.200D+00 0.181D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.069 RED 0.993 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.551D-02 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.432D-03 ANGLE= 125.3 DEGREES :DIRB : |BROYD|= 0.512D-04 |PRATT|= 0.209D-02 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467818 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.006 0.000 0.000 -116.006 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.006 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.006000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56244 *10**21 V / m**2 V20 TOT/SRF= 1.35311 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78122 0.00000 0.00000 -0.78122 0.00000 0.00000 0.00000 -0.78122 0.00000 0.00000 -0.78122 0.00000 0.00000 0.00000 1.56244 0.00000 0.00000 1.56244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52936 *10**21 V / m**2 V20 TOT/SRF= 0.45844 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26468 0.00000 0.00000 -0.26468 0.00000 0.00000 0.00000 -0.26468 0.00000 0.00000 -0.26468 0.00000 0.00000 0.00000 0.52936 0.00000 0.00000 0.52936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62578 *10**21 V / m**2 V20 TOT/SRF= -2.27400 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31289 0.00000 0.00000 1.31289 0.00000 0.00000 0.00000 1.31289 0.00000 0.00000 1.31289 0.00000 0.00000 0.00000 -2.62578 0.00000 0.00000 -2.62578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.850 0.000 0.000 -509.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515668E-03 :DEN : DENSITY INTEGRALS = -8590.144737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37715 -0.37715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37715 -0.69399 v5,v5c,v5x -1.07113 -0.37715 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01769 -0.76372 v5,v5c,v5x -1.78142 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201328 -3.4201328 -3.4145409 -3.4145409 -3.4130033 :EIG00006: -3.4117864 -2.0541907 -2.0435158 -2.0435158 -2.0434533 :EIG00011: -2.0434533 -2.0431030 -2.0429035 -2.0426948 -2.0425044 :EIG00016: -2.0420733 -2.0420398 -0.7355684 -0.7294145 -0.7294145 :EIG00021: -0.3698979 -0.2423064 0.1316894 0.2493495 0.2663244 :EIG00026: 0.2663244 0.3116308 0.3429429 0.3429429 0.4177725 :EIG00031: 0.4218811 0.4640526 0.4838610 0.4838610 0.5094718 :EIG00036: 0.6197245 0.6826197 0.6826197 0.7244077 0.7260277 :EIG00041: 0.8574957 0.8819946 0.8842865 0.9359645 0.9502206 :EIG00046: 0.9502206 1.1345957 1.2025883 1.2025883 1.2269889 :EIG00051: 1.2622193 1.2622193 1.4221745 1.4221745 1.4359929 :EIG00056: 1.4367518 1.4530302 1.5245507 1.5663604 1.8144483 :EIG00061: 1.8928091 1.9161520 1.9563890 1.9563890 1.9976078 :EIG00066: 1.9976078 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298637 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350866 2.00000000 :BAN00029: 29 0.326096 0.382033 2.00000000 :BAN00030: 30 0.360387 0.420674 2.00000000 :BAN00031: 31 0.366681 0.464145 2.00000000 :BAN00032: 32 0.394933 0.473725 2.00000000 :BAN00033: 33 0.410702 0.493047 1.95011884 :BAN00034: 34 0.429066 0.503562 1.81272699 :BAN00035: 35 0.445959 0.571173 0.17819136 :BAN00036: 36 0.446448 0.629175 0.05896282 :BAN00037: 37 0.533029 0.682762 0.00000000 :BAN00038: 38 0.534401 0.714923 0.00000000 :BAN00039: 39 0.673483 0.815687 0.00000000 :BAN00040: 40 0.726028 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942208 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.395504 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510635 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189050927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314443117 Ry :2S 001: 2S -59.239932147 Ry :2PP001: 2P* -50.942007873 Ry :2P 001: 2P -50.024596909 Ry :3S 001: 3S -5.909213005 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.845 0.000 0.000 393.845 :1S 002: 1S -860.146652660 Ry :2S 002: 2S -108.279348232 Ry :2PP002: 2P* -96.635855429 Ry :2P 002: 2P -93.948577508 Ry :3S 002: 3S -13.036901147 Ry :3PP002: 3P* -9.125885576 Ry :3P 002: 3P -8.756855221 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955018965 Ry :2S 003: 2S -157.564082178 Ry :2PP003: 2P* -143.302529380 Ry :2P 003: 2P -138.274485236 Ry :3S 003: 3S -23.562290473 Ry :3PP003: 3P* -18.383504447 Ry :3P 003: 3P -17.612716339 Ry :3DD003: 3D* -8.525767236 Ry :3D 003: 3D -8.391263137 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942599 0.000000 14883.096630 14889.039229 :RTO002: 2 39.208845 0.000000 34991.543501 35030.752346 :RTO003: 3 135.881769 0.000000 59854.076526 59989.958295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467818 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0006425 for atom 1 spin 1) 0.0004448 :BIG check (qbig,qrms,qtot) 0.214D-03 0.353D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06970 DISTAN 0.0002776 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004489 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 1.0030 Expected 0.0055 Next 0.0027 All 1.0036 :INFO : Bounds 0.999D-01 0.200D+00 0.366D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.117 RED 1.003 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.273D-02 :DIRP : |BROYD|= 0.226D-04 |PRATT|= 0.438D-03 ANGLE= 129.7 DEGREES :DIRB : |BROYD|= 0.767D-04 |PRATT|= 0.209D-02 ANGLE= 128.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.005 0.000 0.000 -116.005 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.005 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.005000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56217 *10**21 V / m**2 V20 TOT/SRF= 1.35288 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78108 0.00000 0.00000 -0.78108 0.00000 0.00000 0.00000 -0.78108 0.00000 0.00000 -0.78108 0.00000 0.00000 0.00000 1.56217 0.00000 0.00000 1.56217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52920 *10**21 V / m**2 V20 TOT/SRF= 0.45830 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26460 0.00000 0.00000 -0.26460 0.00000 0.00000 0.00000 -0.26460 0.00000 0.00000 -0.26460 0.00000 0.00000 0.00000 0.52920 0.00000 0.00000 0.52920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62571 *10**21 V / m**2 V20 TOT/SRF= -2.27393 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31286 0.00000 0.00000 1.31286 0.00000 0.00000 0.00000 1.31286 0.00000 0.00000 1.31286 0.00000 0.00000 0.00000 -2.62571 0.00000 0.00000 -2.62571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.825 0.000 0.000 -509.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515432E-03 :DEN : DENSITY INTEGRALS = -8590.144796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37715 -0.37715 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37715 -0.69399 v5,v5c,v5x -1.07113 -0.37715 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01769 -0.76372 v5,v5c,v5x -1.78142 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201330 -3.4201330 -3.4145411 -3.4145411 -3.4130024 :EIG00006: -3.4117856 -2.0541885 -2.0435167 -2.0435167 -2.0434542 :EIG00011: -2.0434542 -2.0431040 -2.0429045 -2.0426957 -2.0425054 :EIG00016: -2.0420743 -2.0420409 -0.7355664 -0.7294126 -0.7294126 :EIG00021: -0.3698983 -0.2423068 0.1316891 0.2493492 0.2663244 :EIG00026: 0.2663244 0.3116303 0.3429428 0.3429428 0.4177728 :EIG00031: 0.4218815 0.4640523 0.4838612 0.4838612 0.5094714 :EIG00036: 0.6197249 0.6826197 0.6826197 0.7244079 0.7260273 :EIG00041: 0.8574957 0.8819953 0.8842865 0.9359655 0.9502214 :EIG00046: 0.9502214 1.1345960 1.2025882 1.2025882 1.2269886 :EIG00051: 1.2622192 1.2622192 1.4221746 1.4221746 1.4359928 :EIG00056: 1.4367518 1.4530305 1.5245505 1.5663603 1.8144490 :EIG00061: 1.8928095 1.9161527 1.9563891 1.9563891 1.9976083 :EIG00066: 1.9976083 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350866 2.00000000 :BAN00029: 29 0.326096 0.382033 2.00000000 :BAN00030: 30 0.360387 0.420674 2.00000000 :BAN00031: 31 0.366682 0.464144 2.00000000 :BAN00032: 32 0.394933 0.473725 2.00000000 :BAN00033: 33 0.410703 0.493047 1.95011872 :BAN00034: 34 0.429066 0.503562 1.81272619 :BAN00035: 35 0.445959 0.571173 0.17819132 :BAN00036: 36 0.446449 0.629175 0.05896376 :BAN00037: 37 0.533029 0.682762 0.00000000 :BAN00038: 38 0.534401 0.714923 0.00000000 :BAN00039: 39 0.673482 0.815687 0.00000000 :BAN00040: 40 0.726027 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.395822 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510592 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000015 :SUM : SUM OF EIGENVALUES = -83.189048346 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314442709 Ry :2S 001: 2S -59.239931744 Ry :2PP001: 2P* -50.942007468 Ry :2P 001: 2P -50.024596504 Ry :3S 001: 3S -5.909212824 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.831 0.000 0.000 393.831 :1S 002: 1S -860.146653529 Ry :2S 002: 2S -108.279349192 Ry :2PP002: 2P* -96.635856371 Ry :2P 002: 2P -93.948578452 Ry :3S 002: 3S -13.036902167 Ry :3PP002: 3P* -9.125886589 Ry :3P 002: 3P -8.756856232 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955015722 Ry :2S 003: 2S -157.564078918 Ry :2PP003: 2P* -143.302526129 Ry :2P 003: 2P -138.274481984 Ry :3S 003: 3S -23.562287198 Ry :3PP003: 3P* -18.383501178 Ry :3P 003: 3P -17.612713076 Ry :3DD003: 3D* -8.525763990 Ry :3D 003: 3D -8.391259893 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942601 0.000000 14883.096601 14889.039202 :RTO002: 2 39.208864 0.000000 34991.543496 35030.752360 :RTO003: 3 135.881723 0.000000 59854.076534 59989.958256 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3667008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143338 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99651 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0006394 for atom 1 spin 1) 0.0004452 :BIG check (qbig,qrms,qtot) 0.213D-03 0.352D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06972 DISTAN 0.0002784 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004495 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 1.0021 Expected 0.0027 Next 0.0031 All 1.0016 :INFO : Bounds 0.997D-01 0.200D+00 0.319D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.305 RED 1.002 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.997D-01 0.313D-02 :DIRP : |BROYD|= 0.359D-04 |PRATT|= 0.465D-03 ANGLE= 126.0 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.210D-02 ANGLE= 149.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781006 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.994 0.000 0.000 -115.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56278 *10**21 V / m**2 V20 TOT/SRF= 1.35341 -0.02636 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78139 0.00000 0.00000 -0.78139 0.00000 0.00000 0.00000 -0.78139 0.00000 0.00000 -0.78139 0.00000 0.00000 0.00000 1.56278 0.00000 0.00000 1.56278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52881 *10**21 V / m**2 V20 TOT/SRF= 0.45796 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26440 0.00000 0.00000 -0.26440 0.00000 0.00000 0.00000 -0.26440 0.00000 0.00000 -0.26440 0.00000 0.00000 0.00000 0.52881 0.00000 0.00000 0.52881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62570 *10**21 V / m**2 V20 TOT/SRF= -2.27392 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31285 0.00000 0.00000 1.31285 0.00000 0.00000 0.00000 1.31285 0.00000 0.00000 1.31285 0.00000 0.00000 0.00000 -2.62570 0.00000 0.00000 -2.62570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.764 0.000 0.000 -509.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9514927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9514927E-03 :DEN : DENSITY INTEGRALS = -8590.144789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01770 -1.01770 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01770 -0.76372 v5,v5c,v5x -1.78142 -1.01770 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201313 -3.4201313 -3.4145394 -3.4145394 -3.4130047 :EIG00006: -3.4117878 -2.0541865 -2.0435186 -2.0435186 -2.0434561 :EIG00011: -2.0434561 -2.0431060 -2.0429065 -2.0426975 -2.0425072 :EIG00016: -2.0420763 -2.0420429 -0.7355648 -0.7294107 -0.7294107 :EIG00021: -0.3698987 -0.2423075 0.1316889 0.2493505 0.2663239 :EIG00026: 0.2663239 0.3116322 0.3429424 0.3429424 0.4177716 :EIG00031: 0.4218801 0.4640545 0.4838609 0.4838609 0.5094734 :EIG00036: 0.6197246 0.6826188 0.6826188 0.7244078 0.7260270 :EIG00041: 0.8574964 0.8819958 0.8842857 0.9359665 0.9502224 :EIG00046: 0.9502224 1.1345953 1.2025882 1.2025882 1.2269881 :EIG00051: 1.2622195 1.2622195 1.4221745 1.4221745 1.4359923 :EIG00056: 1.4367518 1.4530308 1.5245502 1.5663607 1.8144492 :EIG00061: 1.8928103 1.9161530 1.9563897 1.9563897 1.9976086 :EIG00066: 1.9976086 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262756 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350867 2.00000000 :BAN00029: 29 0.326096 0.382034 2.00000000 :BAN00030: 30 0.360387 0.420673 2.00000000 :BAN00031: 31 0.366681 0.464147 2.00000000 :BAN00032: 32 0.394933 0.473725 2.00000000 :BAN00033: 33 0.410702 0.493047 1.95011702 :BAN00034: 34 0.429065 0.503560 1.81273266 :BAN00035: 35 0.445960 0.571172 0.17818850 :BAN00036: 36 0.446448 0.629175 0.05896206 :BAN00037: 37 0.533030 0.682761 0.00000000 :BAN00038: 38 0.534402 0.714923 0.00000000 :BAN00039: 39 0.673482 0.815688 0.00000000 :BAN00040: 40 0.726027 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1753 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.394578 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815147 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510539 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578986 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189076344 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314441570 Ry :2S 001: 2S -59.239931148 Ry :2PP001: 2P* -50.942006805 Ry :2P 001: 2P -50.024595847 Ry :3S 001: 3S -5.909212489 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.794 0.000 0.000 393.794 :1S 002: 1S -860.146655620 Ry :2S 002: 2S -108.279351242 Ry :2PP002: 2P* -96.635858427 Ry :2P 002: 2P -93.948580507 Ry :3S 002: 3S -13.036904107 Ry :3PP002: 3P* -9.125888527 Ry :3P 002: 3P -8.756858166 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955013095 Ry :2S 003: 2S -157.564076381 Ry :2PP003: 2P* -143.302523575 Ry :2P 003: 2P -138.274479432 Ry :3S 003: 3S -23.562284756 Ry :3PP003: 3P* -18.383498735 Ry :3P 003: 3P -17.612710634 Ry :3DD003: 3D* -8.525761550 Ry :3D 003: 3D -8.391257454 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942596 0.000000 14883.096538 14889.039135 :RTO002: 2 39.208901 0.000000 34991.543484 35030.752386 :RTO003: 3 135.881683 0.000000 59854.076577 59989.958261 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781006 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004660 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0006467 for atom 1 spin 1) 0.0004516 :BIG check (qbig,qrms,qtot) 0.216D-03 0.357D-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 13.06975 DISTAN 0.0002804 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004534 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.0078 Expected 0.0031 Next 0.0021 All 1.0085 :INFO : Bounds 0.989D-01 0.200D+00 0.479D+02 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 3.426 RED 1.008 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.989D-01 0.209D-02 :DIRP : |BROYD|= 0.299D-04 |PRATT|= 0.481D-03 ANGLE= 54.0 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.210D-02 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.970 0.000 0.000 -115.970 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.970 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.970000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56232 *10**21 V / m**2 V20 TOT/SRF= 1.35301 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78116 0.00000 0.00000 -0.78116 0.00000 0.00000 0.00000 -0.78116 0.00000 0.00000 -0.78116 0.00000 0.00000 0.00000 1.56232 0.00000 0.00000 1.56232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52910 *10**21 V / m**2 V20 TOT/SRF= 0.45822 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26455 0.00000 0.00000 -0.26455 0.00000 0.00000 0.00000 -0.26455 0.00000 0.00000 -0.26455 0.00000 0.00000 0.00000 0.52910 0.00000 0.00000 0.52910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62571 *10**21 V / m**2 V20 TOT/SRF= -2.27393 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31285 0.00000 0.00000 1.31285 0.00000 0.00000 0.00000 1.31285 0.00000 0.00000 1.31285 0.00000 0.00000 0.00000 -2.62571 0.00000 0.00000 -2.62571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.805 0.000 0.000 -509.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515318E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515318E-03 :DEN : DENSITY INTEGRALS = -8590.144819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01769 -0.76372 v5,v5c,v5x -1.78142 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201323 -3.4201323 -3.4145403 -3.4145403 -3.4130026 :EIG00006: -3.4117858 -2.0541880 -2.0435171 -2.0435171 -2.0434546 :EIG00011: -2.0434546 -2.0431044 -2.0429049 -2.0426961 -2.0425058 :EIG00016: -2.0420747 -2.0420413 -0.7355661 -0.7294121 -0.7294121 :EIG00021: -0.3698984 -0.2423069 0.1316891 0.2493497 0.2663244 :EIG00026: 0.2663244 0.3116310 0.3429428 0.3429428 0.4177727 :EIG00031: 0.4218814 0.4640531 0.4838613 0.4838613 0.5094722 :EIG00036: 0.6197248 0.6826196 0.6826196 0.7244078 0.7260272 :EIG00041: 0.8574960 0.8819954 0.8842864 0.9359657 0.9502216 :EIG00046: 0.9502216 1.1345958 1.2025882 1.2025882 1.2269885 :EIG00051: 1.2622193 1.2622193 1.4221746 1.4221746 1.4359926 :EIG00056: 1.4367518 1.4530306 1.5245505 1.5663605 1.8144490 :EIG00061: 1.8928097 1.9161528 1.9563892 1.9563892 1.9976084 :EIG00066: 1.9976084 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350866 2.00000000 :BAN00029: 29 0.326096 0.382033 2.00000000 :BAN00030: 30 0.360387 0.420674 2.00000000 :BAN00031: 31 0.366682 0.464145 2.00000000 :BAN00032: 32 0.394933 0.473725 2.00000000 :BAN00033: 33 0.410703 0.493047 1.95011813 :BAN00034: 34 0.429066 0.503561 1.81272770 :BAN00035: 35 0.445959 0.571173 0.17819064 :BAN00036: 36 0.446449 0.629175 0.05896353 :BAN00037: 37 0.533029 0.682762 0.00000000 :BAN00038: 38 0.534402 0.714923 0.00000000 :BAN00039: 39 0.673482 0.815688 0.00000000 :BAN00040: 40 0.726027 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.395523 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510586 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578971 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189052828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314441626 Ry :2S 001: 2S -59.239930904 Ry :2PP001: 2P* -50.942006592 Ry :2P 001: 2P -50.024595632 Ry :3S 001: 3S -5.909212401 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.819 0.000 0.000 393.819 :1S 002: 1S -860.146653892 Ry :2S 002: 2S -108.279349560 Ry :2PP002: 2P* -96.635856738 Ry :2P 002: 2P -93.948578820 Ry :3S 002: 3S -13.036902559 Ry :3PP002: 3P* -9.125886982 Ry :3P 002: 3P -8.756856625 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955015289 Ry :2S 003: 2S -157.564078472 Ry :2PP003: 2P* -143.302525687 Ry :2P 003: 2P -138.274481541 Ry :3S 003: 3S -23.562286671 Ry :3PP003: 3P* -18.383500652 Ry :3P 003: 3P -17.612712548 Ry :3DD003: 3D* -8.525763468 Ry :3D 003: 3D -8.391259370 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942599 0.000000 14883.096578 14889.039178 :RTO002: 2 39.208871 0.000000 34991.543491 35030.752362 :RTO003: 3 135.881713 0.000000 59854.076547 59989.958260 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3667011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143349 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467854 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000291 :DIS : CHARGE DISTANCE ( 0.0006455 for atom 1 spin 1) 0.0004484 :BIG check (qbig,qrms,qtot) 0.215D-03 0.355D-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 13.06972 DISTAN 0.0002790 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004507 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9945 Expected 0.0021 Next 0.0029 All 0.9941 :INFO : Bounds 0.995D-01 0.200D+00 0.344D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.578 RED 0.995 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.995D-01 0.291D-02 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.503D-03 ANGLE= 35.2 DEGREES :DIRB : |BROYD|= 0.813D-04 |PRATT|= 0.211D-02 ANGLE= 20.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.986 0.000 0.000 -115.986 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.986 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.986000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.56187 *10**21 V / m**2 V20 TOT/SRF= 1.35262 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.78094 0.00000 0.00000 -0.78094 0.00000 0.00000 0.00000 -0.78094 0.00000 0.00000 -0.78094 0.00000 0.00000 0.00000 1.56187 0.00000 0.00000 1.56187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52896 *10**21 V / m**2 V20 TOT/SRF= 0.45809 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26448 0.00000 0.00000 -0.26448 0.00000 0.00000 0.00000 -0.26448 0.00000 0.00000 -0.26448 0.00000 0.00000 0.00000 0.52896 0.00000 0.00000 0.52896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62571 *10**21 V / m**2 V20 TOT/SRF= -2.27393 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31286 0.00000 0.00000 1.31286 0.00000 0.00000 0.00000 1.31286 0.00000 0.00000 1.31286 0.00000 0.00000 0.00000 -2.62571 0.00000 0.00000 -2.62571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.777 0.000 0.000 -509.777 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071014E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515533E-03 :DEN : DENSITY INTEGRALS = -8590.144831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37714 -0.37714 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07113 -0.37714 -0.69399 v5,v5c,v5x -1.07113 -0.37714 -0.69399 :VZERY:v0,v0c,v0x -1.78142 -1.01769 -0.76372 v5,v5c,v5x -1.78142 -1.01769 -0.76372 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201336 -3.4201336 -3.4145417 -3.4145417 -3.4130016 :EIG00006: -3.4117848 -2.0541884 -2.0435160 -2.0435160 -2.0434535 :EIG00011: -2.0434535 -2.0431034 -2.0429039 -2.0426950 -2.0425046 :EIG00016: -2.0420737 -2.0420402 -0.7355665 -0.7294125 -0.7294125 :EIG00021: -0.3698981 -0.2423066 0.1316892 0.2493488 0.2663245 :EIG00026: 0.2663245 0.3116297 0.3429428 0.3429428 0.4177731 :EIG00031: 0.4218819 0.4640515 0.4838612 0.4838612 0.5094707 :EIG00036: 0.6197251 0.6826198 0.6826198 0.7244079 0.7260273 :EIG00041: 0.8574955 0.8819954 0.8842866 0.9359656 0.9502214 :EIG00046: 0.9502214 1.1345961 1.2025881 1.2025881 1.2269888 :EIG00051: 1.2622193 1.2622193 1.4221746 1.4221746 1.4359927 :EIG00056: 1.4367517 1.4530307 1.5245505 1.5663602 1.8144489 :EIG00061: 1.8928094 1.9161529 1.9563891 1.9563891 1.9976083 :EIG00066: 1.9976083 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262757 0.298636 2.00000000 :BAN00027: 27 0.275980 0.319288 2.00000000 :BAN00028: 28 0.300410 0.350866 2.00000000 :BAN00029: 29 0.326096 0.382032 2.00000000 :BAN00030: 30 0.360387 0.420675 2.00000000 :BAN00031: 31 0.366682 0.464144 2.00000000 :BAN00032: 32 0.394933 0.473724 2.00000000 :BAN00033: 33 0.410703 0.493047 1.95011904 :BAN00034: 34 0.429066 0.503562 1.81272438 :BAN00035: 35 0.445958 0.571173 0.17819226 :BAN00036: 36 0.446449 0.629175 0.05896432 :BAN00037: 37 0.533029 0.682762 0.00000000 :BAN00038: 38 0.534401 0.714923 0.00000000 :BAN00039: 39 0.673483 0.815688 0.00000000 :BAN00040: 40 0.726027 0.865026 0.00000000 :BAN00041: 41 0.808601 0.942209 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97499 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56841 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1978 0.0286 2.1284 4.3196 0.0000 1.2692 1.2760 1.1754 2.4773 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3754 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1220 0.4008 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.396268 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596110.0215 0.0110 0.5285 1.0676 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0020 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5837 0.2693 0.0625 0.3833 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.510648 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846801 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2718 0.2123 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.578970 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189045523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314441721 Ry :2S 001: 2S -59.239931101 Ry :2PP001: 2P* -50.942006769 Ry :2P 001: 2P -50.024595811 Ry :3S 001: 3S -5.909212943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.801 0.000 0.000 393.801 :1S 002: 1S -860.146652541 Ry :2S 002: 2S -108.279348311 Ry :2PP002: 2P* -96.635855476 Ry :2P 002: 2P -93.948577559 Ry :3S 002: 3S -13.036901437 Ry :3PP002: 3P* -9.125885864 Ry :3P 002: 3P -8.756855511 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955016880 Ry :2S 003: 2S -157.564079940 Ry :2PP003: 2P* -143.302527179 Ry :2P 003: 2P -138.274483029 Ry :3S 003: 3S -23.562287732 Ry :3PP003: 3P* -18.383501716 Ry :3P 003: 3P -17.612713599 Ry :3DD003: 3D* -8.525764537 Ry :3D 003: 3D -8.391260435 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942602 0.000000 14883.096580 14889.039183 :RTO002: 2 39.208851 0.000000 34991.543488 35030.752338 :RTO003: 3 135.881725 0.000000 59854.076560 59989.958285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3666977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0771938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143320 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467464 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0006414 for atom 1 spin 1) 0.0004452 :BIG check (qbig,qrms,qtot) 0.214D-03 0.352D-03 0.445D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06972 DISTAN 0.0002778 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004483 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9953 Expected 0.0029 Next 0.2166 All 0.9948 :INFO : Bounds 0.100D+00 0.200D+00 0.462D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 0.995 PRED 0.003 NEXT 0.217 :INFO : DMIXM and Projections 0.100D+00 0.217D+00 :DIRP : |BROYD|= 0.383D-02 |PRATT|= 0.537D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.153D-01 |PRATT|= 0.211D-02 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141077 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466859 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.976 0.000 0.000 -115.976 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.976 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46569E+00 :EFG001: EFG = 1.48654 *10**21 V / m**2 V20 TOT/SRF= 1.28738 -0.02694 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74327 0.00000 0.00000 -0.74327 0.00000 0.00000 0.00000 -0.74327 0.00000 0.00000 -0.74327 0.00000 0.00000 0.00000 1.48654 0.00000 0.00000 1.48654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25432E+00 :EFG002: EFG = 0.50519 *10**21 V / m**2 V20 TOT/SRF= 0.43750 -0.00551 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25259 0.00000 0.00000 -0.25259 0.00000 0.00000 0.00000 -0.25259 0.00000 0.00000 -0.25259 0.00000 0.00000 0.00000 0.50519 0.00000 0.00000 0.50519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62659 *10**21 V / m**2 V20 TOT/SRF= -2.27469 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31330 0.00000 0.00000 1.31330 0.00000 0.00000 0.00000 1.31330 0.00000 0.00000 1.31330 0.00000 0.00000 0.00000 -2.62659 0.00000 0.00000 -2.62659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.550 0.000 0.000 -507.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051675E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051675E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555624E-03 :DEN : DENSITY INTEGRALS = -8590.148315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07104 -0.37708 -0.69396 v5,v5c,v5x -1.07104 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78131 -1.01763 -0.76368 v5,v5c,v5x -1.78131 -1.01763 -0.76368 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203519 -3.4203519 -3.4147601 -3.4147601 -3.4128057 :EIG00006: -3.4115886 -2.0542485 -2.0433389 -2.0433389 -2.0432765 :EIG00011: -2.0432765 -2.0429346 -2.0427351 -2.0425125 -2.0423220 :EIG00016: -2.0419050 -2.0418715 -0.7356253 -0.7294529 -0.7294529 :EIG00021: -0.3698748 -0.2422593 0.1317049 0.2491940 0.2663349 :EIG00026: 0.2663349 0.3113936 0.3429489 0.3429489 0.4178655 :EIG00031: 0.4219777 0.4637749 0.4838521 0.4838521 0.5092212 :EIG00036: 0.6197959 0.6826744 0.6826744 0.7244224 0.7260331 :EIG00041: 0.8574022 0.8819997 0.8843231 0.9359696 0.9501779 :EIG00046: 0.9501779 1.1346488 1.2025746 1.2025746 1.2270436 :EIG00051: 1.2622164 1.2622164 1.4221764 1.4221764 1.4360154 :EIG00056: 1.4367475 1.4530322 1.5245711 1.5663077 1.8144320 :EIG00061: 1.8927503 1.9161923 1.9563573 1.9563573 1.9975857 :EIG00066: 1.9975857 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262767 0.298630 2.00000000 :BAN00027: 27 0.275992 0.319290 2.00000000 :BAN00028: 28 0.300373 0.350757 2.00000000 :BAN00029: 29 0.326071 0.381879 2.00000000 :BAN00030: 30 0.360344 0.420751 2.00000000 :BAN00031: 31 0.366666 0.463866 2.00000000 :BAN00032: 32 0.394894 0.473709 2.00000000 :BAN00033: 33 0.410713 0.493038 1.95029855 :BAN00034: 34 0.429087 0.503646 1.81211504 :BAN00035: 35 0.445819 0.571164 0.17847038 :BAN00036: 36 0.446430 0.629247 0.05911604 :BAN00037: 37 0.532939 0.682816 0.00000000 :BAN00038: 38 0.534315 0.714902 0.00000000 :BAN00039: 39 0.673498 0.815674 0.00000000 :BAN00040: 40 0.726033 0.865034 0.00000000 :BAN00041: 41 0.808621 0.942212 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97497 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56834 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078838 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4480 6.1985 0.0286 2.1284 4.3196 0.0000 1.2683 1.2778 1.1762 2.4762 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2324 0.3823 0.2679 6.1226 0.4007 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.527597 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0215 0.0110 0.5283 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0427 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2778 1.5833 0.2693 0.0625 0.3832 0.0106 0.4026 :VZZ002: EFG INSIDE SPHERE 2 = 0.521199 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2577 0.1084 0.2718 0.2123 0.3384 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.577544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187784933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642670805 = 26.222848692 sum_i Sigma_oo(i)*n(i)/2= 82.2267098914 *n/2= 82.253457404 :EORB -0.689298324206 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314411300 Ry :2S 001: 2S -59.239918393 Ry :2PP001: 2P* -50.941990265 Ry :2P 001: 2P -50.024579686 Ry :3S 001: 3S -5.909289338 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.095 0.000 0.000 392.095 :1S 002: 1S -860.146442020 Ry :2S 002: 2S -108.279153335 Ry :2PP002: 2P* -96.635658671 Ry :2P 002: 2P -93.948381014 Ry :3S 002: 3S -13.036720447 Ry :3PP002: 3P* -9.125705535 Ry :3P 002: 3P -8.756675662 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955240675 Ry :2S 003: 2S -157.564286948 Ry :2PP003: 2P* -143.302737549 Ry :2P 003: 2P -138.274692824 Ry :3S 003: 3S -23.562439610 Ry :3PP003: 3P* -18.383653969 Ry :3P 003: 3P -17.612864197 Ry :3DD003: 3D* -8.525917434 Ry :3D 003: 3D -8.391412762 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943308 0.000000 14883.096395 14889.039703 :RTO002: 2 39.205461 0.000000 34991.542872 35030.748333 :RTO003: 3 135.883449 0.000000 59854.078030 59989.961479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3661439 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141077 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466859 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001448 :DIS : CHARGE DISTANCE ( 0.0002465 for atom 2 spin 1) 0.0001882 :BIG check (qbig,qrms,qtot) 0.822D-04 0.137D-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 13.06846 DISTAN 0.0001200 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0000706 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.3250 Expected 0.2166 Next 0.9984 All 0.1833 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.493 RED 0.325 PRED 0.217 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.213D-03 ANGLE= 6.3 DEGREES :DIRB : |BROYD|= 0.422D-03 |PRATT|= 0.386D-03 ANGLE= 14.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778721 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140847 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.918738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.455 0.000 0.000 -115.455 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.455 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.455000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46568E+00 :EFG001: EFG = 1.48419 *10**21 V / m**2 V20 TOT/SRF= 1.28534 -0.02697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74209 0.00000 0.00000 -0.74209 0.00000 0.00000 0.00000 -0.74209 0.00000 0.00000 -0.74209 0.00000 0.00000 0.00000 1.48419 0.00000 0.00000 1.48419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25432E+00 :EFG002: EFG = 0.50467 *10**21 V / m**2 V20 TOT/SRF= 0.43705 -0.00548 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25233 0.00000 0.00000 -0.25233 0.00000 0.00000 0.00000 -0.25233 0.00000 0.00000 -0.25233 0.00000 0.00000 0.00000 0.50467 0.00000 0.00000 0.50467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28075E+00 :EFG003: EFG = -2.62662 *10**21 V / m**2 V20 TOT/SRF= -2.27472 -0.04143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31331 0.00000 0.00000 1.31331 0.00000 0.00000 0.00000 1.31331 0.00000 0.00000 1.31331 0.00000 0.00000 0.00000 -2.62662 0.00000 0.00000 -2.62662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.271 0.000 0.000 -508.271 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4051834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555039E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555039E-03 :DEN : DENSITY INTEGRALS = -8590.147863 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37706 -0.37706 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01764 -1.01764 :VZERO:v0,v0c,v0x -1.07103 -0.37706 -0.69396 v5,v5c,v5x -1.07103 -0.37706 -0.69396 :VZERY:v0,v0c,v0x -1.78131 -1.01764 -0.76368 v5,v5c,v5x -1.78131 -1.01764 -0.76368 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203606 -3.4203606 -3.4147688 -3.4147688 -3.4128074 :EIG00006: -3.4115903 -2.0542298 -2.0433599 -2.0433599 -2.0432974 :EIG00011: -2.0432974 -2.0429543 -2.0427548 -2.0425338 -2.0423434 :EIG00016: -2.0419246 -2.0418912 -0.7356085 -0.7294357 -0.7294357 :EIG00021: -0.3698838 -0.2422683 0.1317011 0.2491847 0.2663295 :EIG00026: 0.2663295 0.3113831 0.3429423 0.3429423 0.4178651 :EIG00031: 0.4219759 0.4637643 0.4838477 0.4838477 0.5092119 :EIG00036: 0.6198060 0.6826729 0.6826729 0.7244209 0.7260265 :EIG00041: 0.8573963 0.8820070 0.8843208 0.9359829 0.9501839 :EIG00046: 0.9501839 1.1346523 1.2025727 1.2025727 1.2270436 :EIG00051: 1.2622143 1.2622143 1.4221784 1.4221784 1.4360155 :EIG00056: 1.4367470 1.4530265 1.5245727 1.5663030 1.8144323 :EIG00061: 1.8927488 1.9162038 1.9563580 1.9563580 1.9975868 :EIG00066: 1.9975868 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262761 0.298626 2.00000000 :BAN00027: 27 0.275988 0.319284 2.00000000 :BAN00028: 28 0.300367 0.350750 2.00000000 :BAN00029: 29 0.326065 0.381871 2.00000000 :BAN00030: 30 0.360340 0.420749 2.00000000 :BAN00031: 31 0.366661 0.463856 2.00000000 :BAN00032: 32 0.394888 0.473708 2.00000000 :BAN00033: 33 0.410709 0.493033 1.95030724 :BAN00034: 34 0.429084 0.503645 1.81210415 :BAN00035: 35 0.445813 0.571161 0.17846793 :BAN00036: 36 0.446425 0.629256 0.05912068 :BAN00037: 37 0.532932 0.682814 0.00000000 :BAN00038: 38 0.534309 0.714894 0.00000000 :BAN00039: 39 0.673493 0.815677 0.00000000 :BAN00040: 40 0.726027 0.865037 0.00000000 :BAN00041: 41 0.808623 0.942218 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97496 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1998 0.0286 2.1284 4.3194 0.0000 1.2665 1.2837 1.1721 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.624056 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814483 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.571092 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846659 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2715 0.2122 0.3376 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575857 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187523359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314417170 Ry :2S 001: 2S -59.239924218 Ry :2PP001: 2P* -50.941996098 Ry :2P 001: 2P -50.024585517 Ry :3S 001: 3S -5.909295604 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.487 0.000 0.000 392.487 :1S 002: 1S -860.146471357 Ry :2S 002: 2S -108.279180727 Ry :2PP002: 2P* -96.635686428 Ry :2P 002: 2P -93.948408722 Ry :3S 002: 3S -13.036741753 Ry :3PP002: 3P* -9.125726730 Ry :3P 002: 3P -8.756696713 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955188724 Ry :2S 003: 2S -157.564239937 Ry :2PP003: 2P* -143.302689572 Ry :2P 003: 2P -138.274645011 Ry :3S 003: 3S -23.562405361 Ry :3PP003: 3P* -18.383619598 Ry :3P 003: 3P -17.612830162 Ry :3DD003: 3D* -8.525882849 Ry :3D 003: 3D -8.391378295 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946093 0.000000 14883.096220 14889.042313 :RTO002: 2 39.203813 0.000000 34991.543053 35030.746867 :RTO003: 3 135.883038 0.000000 59854.077604 59989.960642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3642867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0791286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778721 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140847 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012671 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001669 :DIS : CHARGE DISTANCE ( 0.0012671 for atom 1 spin 1) 0.0006918 :BIG check (qbig,qrms,qtot) 0.422D-03 0.594D-03 0.692D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06859 DISTAN 0.0002028 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0004861 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 5.0166 Expected 0.9984 Next 0.1584 All 5.8007 :INFO : Bounds 0.501D-01 0.200D+00 0.631D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.548 RED 5.017 PRED 0.998 NEXT 0.158 :INFO : DMIXM and Projections 0.501D-01 0.158D+00 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.183D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.113D-02 ANGLE= 40.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3693786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.784 0.000 0.000 -115.784 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.784 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.784000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46569E+00 :EFG001: EFG = 1.49211 *10**21 V / m**2 V20 TOT/SRF= 1.29221 -0.02691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74606 0.00000 0.00000 -0.74606 0.00000 0.00000 0.00000 -0.74606 0.00000 0.00000 -0.74606 0.00000 0.00000 0.00000 1.49211 0.00000 0.00000 1.49211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.50745 *10**21 V / m**2 V20 TOT/SRF= 0.43947 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25373 0.00000 0.00000 -0.25373 0.00000 0.00000 0.00000 -0.25373 0.00000 0.00000 -0.25373 0.00000 0.00000 0.00000 0.50745 0.00000 0.00000 0.50745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28075E+00 :EFG003: EFG = -2.62651 *10**21 V / m**2 V20 TOT/SRF= -2.27463 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31326 0.00000 0.00000 1.31326 0.00000 0.00000 0.00000 1.31326 0.00000 0.00000 1.31326 0.00000 0.00000 0.00000 -2.62651 0.00000 0.00000 -2.62651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.179 0.000 0.000 -508.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107986E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107986E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053680E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053680E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551476E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551476E-03 :DEN : DENSITY INTEGRALS = -8590.148083 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01764 -1.01764 :VZERO:v0,v0c,v0x -1.07104 -0.37708 -0.69397 v5,v5c,v5x -1.07104 -0.37708 -0.69397 :VZERY:v0,v0c,v0x -1.78132 -1.01764 -0.76368 v5,v5c,v5x -1.78132 -1.01764 -0.76368 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203312 -3.4203312 -3.4147393 -3.4147393 -3.4128192 :EIG00006: -3.4116021 -2.0542323 -2.0433672 -2.0433672 -2.0433047 :EIG00011: -2.0433047 -2.0429613 -2.0427617 -2.0425415 -2.0423511 :EIG00016: -2.0419316 -2.0418982 -0.7356104 -0.7294395 -0.7294395 :EIG00021: -0.3698820 -0.2422687 0.1317017 0.2492051 0.2663333 :EIG00026: 0.2663333 0.3114130 0.3429462 0.3429462 0.4178601 :EIG00031: 0.4219719 0.4637992 0.4838535 0.4838535 0.5092437 :EIG00036: 0.6197950 0.6826704 0.6826704 0.7244202 0.7260297 :EIG00041: 0.8574092 0.8820037 0.8843198 0.9359767 0.9501854 :EIG00046: 0.9501854 1.1346464 1.2025751 1.2025751 1.2270388 :EIG00051: 1.2622156 1.2622156 1.4221778 1.4221778 1.4360133 :EIG00056: 1.4367478 1.4530291 1.5245705 1.5663110 1.8144340 :EIG00061: 1.8927551 1.9161952 1.9563607 1.9563607 1.9975889 :EIG00066: 1.9975889 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262765 0.298630 2.00000000 :BAN00027: 27 0.275991 0.319287 2.00000000 :BAN00028: 28 0.300375 0.350766 2.00000000 :BAN00029: 29 0.326072 0.381892 2.00000000 :BAN00030: 30 0.360349 0.420747 2.00000000 :BAN00031: 31 0.366668 0.463891 2.00000000 :BAN00032: 32 0.394898 0.473711 2.00000000 :BAN00033: 33 0.410714 0.493039 1.95028424 :BAN00034: 34 0.429087 0.503640 1.81216455 :BAN00035: 35 0.445831 0.571165 0.17844307 :BAN00036: 36 0.446433 0.629246 0.05910814 :BAN00037: 37 0.532948 0.682812 0.00000000 :BAN00038: 38 0.534324 0.714900 0.00000000 :BAN00039: 39 0.673496 0.815678 0.00000000 :BAN00040: 40 0.726030 0.865036 0.00000000 :BAN00041: 41 0.808621 0.942215 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97497 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56824 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1996 0.0286 2.1284 4.3194 0.0000 1.2666 1.2835 1.1720 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1237 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.611101 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814529 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4636 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3833 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.570149 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846676 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2715 0.2122 0.3376 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.576119 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187284997 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314407447 Ry :2S 001: 2S -59.239913416 Ry :2PP001: 2P* -50.941985518 Ry :2P 001: 2P -50.024574915 Ry :3S 001: 3S -5.909280020 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.483 0.000 0.000 392.483 :1S 002: 1S -860.146477731 Ry :2S 002: 2S -108.279186581 Ry :2PP002: 2P* -96.635692276 Ry :2P 002: 2P -93.948414570 Ry :3S 002: 3S -13.036749235 Ry :3PP002: 3P* -9.125734201 Ry :3P 002: 3P -8.756704208 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955190555 Ry :2S 003: 2S -157.564241103 Ry :2PP003: 2P* -143.302690863 Ry :2P 003: 2P -138.274646282 Ry :3S 003: 3S -23.562405977 Ry :3PP003: 3P* -18.383620235 Ry :3P 003: 3P -17.612830807 Ry :3DD003: 3D* -8.525883529 Ry :3D 003: 3D -8.391378976 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946016 0.000000 14883.096233 14889.042249 :RTO002: 2 39.204013 0.000000 34991.543024 35030.747036 :RTO003: 3 135.883092 0.000000 59854.077651 59989.960743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3644104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790119 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3693786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001569 :DIS : CHARGE DISTANCE ( 0.0011879 for atom 1 spin 1) 0.0006358 :BIG check (qbig,qrms,qtot) 0.396D-03 0.553D-03 0.636D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06865 DISTAN 0.0001835 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0004433 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9084 Expected 0.1584 Next 0.1709 All 0.9117 :INFO : Bounds 0.549D-01 0.200D+00 0.585D+00 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.606 RED 0.908 PRED 0.158 NEXT 0.171 :INFO : DMIXM and Projections 0.549D-01 0.171D+00 :DIRP : |BROYD|= 0.351D-03 |PRATT|= 0.184D-03 ANGLE= 135.0 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.113D-02 ANGLE= 137.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3694149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140561 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914133 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.696 0.000 0.000 -115.696 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.696 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.696000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46568E+00 :EFG001: EFG = 1.48692 *10**21 V / m**2 V20 TOT/SRF= 1.28771 -0.02695 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74346 0.00000 0.00000 -0.74346 0.00000 0.00000 0.00000 -0.74346 0.00000 0.00000 -0.74346 0.00000 0.00000 0.00000 1.48692 0.00000 0.00000 1.48692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.50498 *10**21 V / m**2 V20 TOT/SRF= 0.43732 -0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25249 0.00000 0.00000 -0.25249 0.00000 0.00000 0.00000 -0.25249 0.00000 0.00000 -0.25249 0.00000 0.00000 0.00000 0.50498 0.00000 0.00000 0.50498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28075E+00 :EFG003: EFG = -2.62660 *10**21 V / m**2 V20 TOT/SRF= -2.27470 -0.04143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31330 0.00000 0.00000 1.31330 0.00000 0.00000 0.00000 1.31330 0.00000 0.00000 1.31330 0.00000 0.00000 0.00000 -2.62660 0.00000 0.00000 -2.62660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.707 0.000 0.000 -508.707 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052687E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9552885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9552885E-03 :DEN : DENSITY INTEGRALS = -8590.147144 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01764 -1.01764 :VZERO:v0,v0c,v0x -1.07103 -0.37707 -0.69396 v5,v5c,v5x -1.07103 -0.37707 -0.69396 :VZERY:v0,v0c,v0x -1.78132 -1.01764 -0.76368 v5,v5c,v5x -1.78132 -1.01764 -0.76368 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203558 -3.4203558 -3.4147639 -3.4147639 -3.4128208 :EIG00006: -3.4116037 -2.0542195 -2.0433805 -2.0433805 -2.0433181 :EIG00011: -2.0433181 -2.0429740 -2.0427745 -2.0425549 -2.0423644 :EIG00016: -2.0419443 -2.0419109 -0.7355989 -0.7294273 -0.7294273 :EIG00021: -0.3698891 -0.2422752 0.1316983 0.2491880 0.2663257 :EIG00026: 0.2663257 0.3113899 0.3429386 0.3429386 0.4178586 :EIG00031: 0.4219687 0.4637719 0.4838451 0.4838451 0.5092191 :EIG00036: 0.6198058 0.6826680 0.6826680 0.7244193 0.7260224 :EIG00041: 0.8573979 0.8820092 0.8843179 0.9359873 0.9501884 :EIG00046: 0.9501884 1.1346509 1.2025723 1.2025723 1.2270401 :EIG00051: 1.2622133 1.2622133 1.4221791 1.4221791 1.4360145 :EIG00056: 1.4367466 1.4530234 1.5245721 1.5663035 1.8144334 :EIG00061: 1.8927515 1.9162058 1.9563599 1.9563599 1.9975885 :EIG00066: 1.9975885 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262758 0.298624 2.00000000 :BAN00027: 27 0.275984 0.319281 2.00000000 :BAN00028: 28 0.300365 0.350752 2.00000000 :BAN00029: 29 0.326063 0.381874 2.00000000 :BAN00030: 30 0.360339 0.420742 2.00000000 :BAN00031: 31 0.366659 0.463863 2.00000000 :BAN00032: 32 0.394887 0.473708 2.00000000 :BAN00033: 33 0.410705 0.493030 1.95030121 :BAN00034: 34 0.429080 0.503639 1.81213124 :BAN00035: 35 0.445816 0.571158 0.17845360 :BAN00036: 36 0.446422 0.629256 0.05911395 :BAN00037: 37 0.532933 0.682810 0.00000000 :BAN00038: 38 0.534309 0.714891 0.00000000 :BAN00039: 39 0.673490 0.815679 0.00000000 :BAN00040: 40 0.726022 0.865038 0.00000000 :BAN00041: 41 0.808622 0.942219 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97496 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080006 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1997 0.0286 2.1284 4.3194 0.0000 1.2665 1.2836 1.1721 2.4776 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.618174 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.570389 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2715 0.2121 0.3376 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575779 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187928554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314427921 Ry :2S 001: 2S -59.239933846 Ry :2PP001: 2P* -50.942006012 Ry :2P 001: 2P -50.024595400 Ry :3S 001: 3S -5.909297302 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.749 0.000 0.000 392.749 :1S 002: 1S -860.146498447 Ry :2S 002: 2S -108.279205926 Ry :2PP002: 2P* -96.635711926 Ry :2P 002: 2P -93.948434179 Ry :3S 002: 3S -13.036762872 Ry :3PP002: 3P* -9.125747753 Ry :3P 002: 3P -8.756717632 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955152812 Ry :2S 003: 2S -157.564207522 Ry :2PP003: 2P* -143.302656465 Ry :2P 003: 2P -138.274612021 Ry :3S 003: 3S -23.562382592 Ry :3PP003: 3P* -18.383596742 Ry :3P 003: 3P -17.612807568 Ry :3DD003: 3D* -8.525859836 Ry :3D 003: 3D -8.391355372 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946052 0.000000 14883.096205 14889.042257 :RTO002: 2 39.204148 0.000000 34991.543186 35030.747334 :RTO003: 3 135.882747 0.000000 59854.077313 59989.960060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3642640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0791155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3694149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0778876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140561 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001600 :DIS : CHARGE DISTANCE ( 0.0012755 for atom 1 spin 1) 0.0006731 :BIG check (qbig,qrms,qtot) 0.425D-03 0.591D-03 0.673D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06874 DISTAN 0.0001983 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0004764 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0777 Expected 0.1709 Next 0.0720 All 1.0749 :INFO : Bounds 0.511D-01 0.200D+00 0.139D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.667 RED 1.078 PRED 0.171 NEXT 0.072 :INFO : DMIXM and Projections 0.511D-01 0.720D-01 :DIRP : |BROYD|= 0.146D-02 |PRATT|= 0.188D-03 ANGLE= 132.1 DEGREES :DIRB : |BROYD|= 0.397D-02 |PRATT|= 0.113D-02 ANGLE= 136.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695529 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779104 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.958 0.000 0.000 -115.958 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.958 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46569E+00 :EFG001: EFG = 1.47452 *10**21 V / m**2 V20 TOT/SRF= 1.27697 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73726 0.00000 0.00000 -0.73726 0.00000 0.00000 0.00000 -0.73726 0.00000 0.00000 -0.73726 0.00000 0.00000 0.00000 1.47452 0.00000 0.00000 1.47452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.49529 *10**21 V / m**2 V20 TOT/SRF= 0.42893 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24764 0.00000 0.00000 -0.24764 0.00000 0.00000 0.00000 -0.24764 0.00000 0.00000 -0.24764 0.00000 0.00000 0.00000 0.49529 0.00000 0.00000 0.49529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28077E+00 :EFG003: EFG = -2.62673 *10**21 V / m**2 V20 TOT/SRF= -2.27481 -0.04143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31336 0.00000 0.00000 1.31336 0.00000 0.00000 0.00000 1.31336 0.00000 0.00000 1.31336 0.00000 0.00000 0.00000 -2.62673 0.00000 0.00000 -2.62673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.577 0.000 0.000 -510.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049988E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4049988E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555258E-03 :DEN : DENSITY INTEGRALS = -8590.143830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37706 -0.37706 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01767 -1.01767 :VZERO:v0,v0c,v0x -1.07102 -0.37706 -0.69396 v5,v5c,v5x -1.07102 -0.37706 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01767 -0.76367 v5,v5c,v5x -1.78134 -1.01767 -0.76367 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203974 -3.4203974 -3.4148056 -3.4148056 -3.4128206 :EIG00006: -3.4116034 -2.0541892 -2.0434489 -2.0434489 -2.0433864 :EIG00011: -2.0433864 -2.0430397 -2.0428402 -2.0426238 -2.0424335 :EIG00016: -2.0420098 -2.0419763 -0.7355701 -0.7294015 -0.7294015 :EIG00021: -0.3699117 -0.2423007 0.1316871 0.2491578 0.2663140 :EIG00026: 0.2663140 0.3113569 0.3429238 0.3429238 0.4178597 :EIG00031: 0.4219692 0.4637250 0.4838342 0.4838342 0.5091832 :EIG00036: 0.6198239 0.6826592 0.6826592 0.7244146 0.7259984 :EIG00041: 0.8573770 0.8820190 0.8843199 0.9360061 0.9501971 :EIG00046: 0.9501971 1.1346628 1.2025665 1.2025665 1.2270354 :EIG00051: 1.2622064 1.2622064 1.4221858 1.4221858 1.4360179 :EIG00056: 1.4367421 1.4530043 1.5245775 1.5662925 1.8144356 :EIG00061: 1.8927481 1.9162255 1.9563605 1.9563605 1.9975928 :EIG00066: 1.9975928 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262747 0.298611 2.00000000 :BAN00027: 27 0.275973 0.319268 2.00000000 :BAN00028: 28 0.300346 0.350733 2.00000000 :BAN00029: 29 0.326045 0.381849 2.00000000 :BAN00030: 30 0.360326 0.420739 2.00000000 :BAN00031: 31 0.366649 0.463816 2.00000000 :BAN00032: 32 0.394870 0.473701 2.00000000 :BAN00033: 33 0.410694 0.493018 1.95031598 :BAN00034: 34 0.429069 0.503635 1.81207071 :BAN00035: 35 0.445788 0.571144 0.17847504 :BAN00036: 36 0.446406 0.629273 0.05913827 :BAN00037: 37 0.532912 0.682801 0.00000000 :BAN00038: 38 0.534289 0.714863 0.00000000 :BAN00039: 39 0.673475 0.815682 0.00000000 :BAN00040: 40 0.725998 0.865042 0.00000000 :BAN00041: 41 0.808623 0.942226 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97495 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56821 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1999 0.0286 2.1284 4.3194 0.0000 1.2665 1.2838 1.1721 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1239 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.631327 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3832 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.569253 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2715 0.2121 0.3376 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574656 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189886159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314475864 Ry :2S 001: 2S -59.239983629 Ry :2PP001: 2P* -50.942055985 Ry :2P 001: 2P -50.024645342 Ry :3S 001: 3S -5.909326803 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.726 0.000 0.000 393.726 :1S 002: 1S -860.146593182 Ry :2S 002: 2S -108.279295041 Ry :2PP002: 2P* -96.635802131 Ry :2P 002: 2P -93.948524235 Ry :3S 002: 3S -13.036832849 Ry :3PP002: 3P* -9.125817366 Ry :3P 002: 3P -8.756786780 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955016523 Ry :2S 003: 2S -157.564087566 Ry :2PP003: 2P* -143.302533288 Ry :2P 003: 2P -138.274489388 Ry :3S 003: 3S -23.562305004 Ry :3PP003: 3P* -18.383518729 Ry :3P 003: 3P -17.612730653 Ry :3DD003: 3D* -8.525781031 Ry :3D 003: 3D -8.391276950 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945959 0.000000 14883.096003 14889.041963 :RTO002: 2 39.205136 0.000000 34991.543751 35030.748888 :RTO003: 3 135.881739 0.000000 59854.076021 59989.957761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3640030 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0792280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137540 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695529 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779104 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001447 :DIS : CHARGE DISTANCE ( 0.0014381 for atom 1 spin 1) 0.0006890 :BIG check (qbig,qrms,qtot) 0.479D-03 0.652D-03 0.689D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06931 DISTAN 0.0002580 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0005616 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 1.2415 Expected 0.0720 Next 0.0547 All 1.1824 :INFO : Bounds 0.432D-01 0.200D+00 0.183D+01 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 3.716 RED 1.241 PRED 0.072 NEXT 0.055 :INFO : DMIXM and Projections 0.432D-01 0.547D-01 :DIRP : |BROYD|= 0.502D-03 |PRATT|= 0.210D-03 ANGLE= 154.7 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.113D-02 ANGLE= 147.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139543 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.851 0.000 0.000 -116.851 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.851 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.851000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.47074 *10**21 V / m**2 V20 TOT/SRF= 1.27370 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73537 0.00000 0.00000 -0.73537 0.00000 0.00000 0.00000 -0.73537 0.00000 0.00000 -0.73537 0.00000 0.00000 0.00000 1.47074 0.00000 0.00000 1.47074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.49113 *10**21 V / m**2 V20 TOT/SRF= 0.42533 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24557 0.00000 0.00000 -0.24557 0.00000 0.00000 0.00000 -0.24557 0.00000 0.00000 -0.24557 0.00000 0.00000 0.00000 0.49113 0.00000 0.00000 0.49113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62669 *10**21 V / m**2 V20 TOT/SRF= -2.27478 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31335 0.00000 0.00000 1.31335 0.00000 0.00000 0.00000 1.31335 0.00000 0.00000 1.31335 0.00000 0.00000 0.00000 -2.62669 0.00000 0.00000 -2.62669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.751 0.000 0.000 -510.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4096221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4096221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9556954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9556954E-03 :DEN : DENSITY INTEGRALS = -8590.142856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01768 -1.01768 :VZERO:v0,v0c,v0x -1.07103 -0.37707 -0.69396 v5,v5c,v5x -1.07103 -0.37707 -0.69396 :VZERY:v0,v0c,v0x -1.78135 -1.01768 -0.76366 v5,v5c,v5x -1.78135 -1.01768 -0.76366 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204132 -3.4204132 -3.4148216 -3.4148216 -3.4128229 :EIG00006: -3.4116058 -2.0541939 -2.0434537 -2.0434537 -2.0433912 :EIG00011: -2.0433912 -2.0430446 -2.0428451 -2.0426285 -2.0424382 :EIG00016: -2.0420145 -2.0419811 -0.7355736 -0.7294066 -0.7294066 :EIG00021: -0.3699122 -0.2423022 0.1316861 0.2491508 0.2663121 :EIG00026: 0.2663121 0.3113480 0.3429225 0.3429225 0.4178582 :EIG00031: 0.4219679 0.4637090 0.4838309 0.4838309 0.5091710 :EIG00036: 0.6198230 0.6826562 0.6826562 0.7244144 0.7259942 :EIG00041: 0.8573716 0.8820164 0.8843220 0.9360023 0.9501949 :EIG00046: 0.9501949 1.1346647 1.2025660 1.2025660 1.2270339 :EIG00051: 1.2622057 1.2622057 1.4221867 1.4221867 1.4360201 :EIG00056: 1.4367405 1.4530011 1.5245782 1.5662913 1.8144358 :EIG00061: 1.8927475 1.9162236 1.9563601 1.9563601 1.9975932 :EIG00066: 1.9975932 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262745 0.298609 2.00000000 :BAN00027: 27 0.275972 0.319268 2.00000000 :BAN00028: 28 0.300342 0.350729 2.00000000 :BAN00029: 29 0.326042 0.381841 2.00000000 :BAN00030: 30 0.360322 0.420737 2.00000000 :BAN00031: 31 0.366646 0.463800 2.00000000 :BAN00032: 32 0.394864 0.473698 2.00000000 :BAN00033: 33 0.410689 0.493015 1.95031842 :BAN00034: 34 0.429065 0.503634 1.81205160 :BAN00035: 35 0.445780 0.571138 0.17848845 :BAN00036: 36 0.446400 0.629272 0.05914152 :BAN00037: 37 0.532905 0.682798 0.00000000 :BAN00038: 38 0.534282 0.714857 0.00000000 :BAN00039: 39 0.673472 0.815679 0.00000000 :BAN00040: 40 0.725994 0.865040 0.00000000 :BAN00041: 41 0.808622 0.942224 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97494 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56820 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1999 0.0286 2.1284 4.3194 0.0000 1.2665 1.2839 1.1722 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1240 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.635676 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814554 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3832 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.569310 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846580 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2715 0.2121 0.3376 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574418 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.190256479 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314496987 Ry :2S 001: 2S -59.240006356 Ry :2PP001: 2P* -50.942078712 Ry :2P 001: 2P -50.024668063 Ry :3S 001: 3S -5.909339209 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.800 0.000 0.000 393.800 :1S 002: 1S -860.146597463 Ry :2S 002: 2S -108.279299757 Ry :2PP002: 2P* -96.635806781 Ry :2P 002: 2P -93.948528894 Ry :3S 002: 3S -13.036837731 Ry :3PP002: 3P* -9.125822234 Ry :3P 002: 3P -8.756791639 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955010327 Ry :2S 003: 2S -157.564082977 Ry :2PP003: 2P* -143.302528376 Ry :2P 003: 2P -138.274484531 Ry :3S 003: 3S -23.562304983 Ry :3PP003: 3P* -18.383518662 Ry :3P 003: 3P -17.612730710 Ry :3DD003: 3D* -8.525780873 Ry :3D 003: 3D -8.391276834 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945901 0.000000 14883.096093 14889.041994 :RTO002: 2 39.205215 0.000000 34991.543735 35030.748950 :RTO003: 3 135.881721 0.000000 59854.075938 59989.957659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3639257 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0792772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465263 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139543 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002070 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001359 :DIS : CHARGE DISTANCE ( 0.0015281 for atom 1 spin 1) 0.0007212 :BIG check (qbig,qrms,qtot) 0.509D-03 0.691D-03 0.721D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06946 DISTAN 0.0002828 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006010 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.0832 Expected 0.0547 Next 0.0502 All 1.0711 :INFO : Bounds 0.404D-01 0.200D+00 0.199D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 1.083 PRED 0.055 NEXT 0.050 :INFO : DMIXM and Projections 0.404D-01 0.502D-01 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.218D-03 ANGLE= 162.6 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.113D-02 ANGLE= 150.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3696138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.951 0.000 0.000 -116.951 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.951 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46571E+00 :EFG001: EFG = 1.46856 *10**21 V / m**2 V20 TOT/SRF= 1.27181 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73428 0.00000 0.00000 -0.73428 0.00000 0.00000 0.00000 -0.73428 0.00000 0.00000 -0.73428 0.00000 0.00000 0.00000 1.46856 0.00000 0.00000 1.46856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.48847 *10**21 V / m**2 V20 TOT/SRF= 0.42303 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24424 0.00000 0.00000 -0.24424 0.00000 0.00000 0.00000 -0.24424 0.00000 0.00000 -0.24424 0.00000 0.00000 0.00000 0.48847 0.00000 0.00000 0.48847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62666 *10**21 V / m**2 V20 TOT/SRF= -2.27475 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31333 0.00000 0.00000 1.31333 0.00000 0.00000 0.00000 1.31333 0.00000 0.00000 1.31333 0.00000 0.00000 0.00000 -2.62666 0.00000 0.00000 -2.62666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.717 0.000 0.000 -510.717 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4094927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4094927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9558257E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9558257E-03 :DEN : DENSITY INTEGRALS = -8590.142252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07103 -0.37707 -0.69395 v5,v5c,v5x -1.07103 -0.37707 -0.69395 :VZERY:v0,v0c,v0x -1.78135 -1.01769 -0.76366 v5,v5c,v5x -1.78135 -1.01769 -0.76366 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204257 -3.4204257 -3.4148342 -3.4148342 -3.4128266 :EIG00006: -3.4116095 -2.0541999 -2.0434507 -2.0434507 -2.0433882 :EIG00011: -2.0433882 -2.0430420 -2.0428425 -2.0426253 -2.0424350 :EIG00016: -2.0420119 -2.0419784 -0.7355787 -0.7294124 -0.7294124 :EIG00021: -0.3699107 -0.2423011 0.1316861 0.2491462 0.2663102 :EIG00026: 0.2663102 0.3113408 0.3429219 0.3429219 0.4178556 :EIG00031: 0.4219651 0.4636968 0.4838275 0.4838275 0.5091609 :EIG00036: 0.6198214 0.6826539 0.6826539 0.7244146 0.7259926 :EIG00041: 0.8573678 0.8820138 0.8843227 0.9359983 0.9501925 :EIG00046: 0.9501925 1.1346651 1.2025659 1.2025659 1.2270335 :EIG00051: 1.2622057 1.2622057 1.4221866 1.4221866 1.4360216 :EIG00056: 1.4367396 1.4530000 1.5245781 1.5662903 1.8144355 :EIG00061: 1.8927468 1.9162210 1.9563596 1.9563596 1.9975927 :EIG00066: 1.9975927 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262743 0.298608 2.00000000 :BAN00027: 27 0.275970 0.319267 2.00000000 :BAN00028: 28 0.300340 0.350725 2.00000000 :BAN00029: 29 0.326040 0.381835 2.00000000 :BAN00030: 30 0.360319 0.420734 2.00000000 :BAN00031: 31 0.366643 0.463788 2.00000000 :BAN00032: 32 0.394859 0.473695 2.00000000 :BAN00033: 33 0.410685 0.493011 1.95032147 :BAN00034: 34 0.429061 0.503632 1.81203948 :BAN00035: 35 0.445774 0.571135 0.17849825 :BAN00036: 36 0.446394 0.629270 0.05914081 :BAN00037: 37 0.532899 0.682796 0.00000000 :BAN00038: 38 0.534275 0.714855 0.00000000 :BAN00039: 39 0.673469 0.815677 0.00000000 :BAN00040: 40 0.725993 0.865038 0.00000000 :BAN00041: 41 0.808621 0.942222 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97494 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56820 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.2000 0.0286 2.1284 4.3194 0.0000 1.2664 1.2839 1.1722 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1241 0.4008 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.638479 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814535 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3832 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.569594 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846581 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2715 0.2121 0.3376 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574329 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.190434367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314513232 Ry :2S 001: 2S -59.240023756 Ry :2PP001: 2P* -50.942096098 Ry :2P 001: 2P -50.024685447 Ry :3S 001: 3S -5.909349592 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.768 0.000 0.000 393.768 :1S 002: 1S -860.146591888 Ry :2S 002: 2S -108.279295019 Ry :2PP002: 2P* -96.635801902 Ry :2P 002: 2P -93.948524034 Ry :3S 002: 3S -13.036834689 Ry :3PP002: 3P* -9.125819215 Ry :3P 002: 3P -8.756788653 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955018020 Ry :2S 003: 2S -157.564090409 Ry :2PP003: 2P* -143.302535855 Ry :2P 003: 2P -138.274492001 Ry :3S 003: 3S -23.562311940 Ry :3PP003: 3P* -18.383525623 Ry :3P 003: 3P -17.612737661 Ry :3DD003: 3D* -8.525787836 Ry :3D 003: 3D -8.391283793 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945870 0.000000 14883.096209 14889.042079 :RTO002: 2 39.205167 0.000000 34991.543674 35030.748841 :RTO003: 3 135.881783 0.000000 59854.075995 59989.957778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0793260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137262 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465264 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3696138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001317 :DIS : CHARGE DISTANCE ( 0.0016027 for atom 1 spin 1) 0.0007556 :BIG check (qbig,qrms,qtot) 0.534D-03 0.725D-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 13.06951 DISTAN 0.0002977 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006290 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 1.0497 Expected 0.0502 Next 0.0482 All 1.0468 :INFO : Bounds 0.385D-01 0.200D+00 0.207D+01 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 3.813 RED 1.050 PRED 0.050 NEXT 0.048 :INFO : DMIXM and Projections 0.385D-01 0.482D-01 :DIRP : |BROYD|= 0.212D-03 |PRATT|= 0.222D-03 ANGLE= 15.4 DEGREES :DIRB : |BROYD|= 0.756D-03 |PRATT|= 0.113D-02 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695960 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139546 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.949 0.000 0.000 -116.949 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.949 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46571E+00 :EFG001: EFG = 1.47045 *10**21 V / m**2 V20 TOT/SRF= 1.27344 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73522 0.00000 0.00000 -0.73522 0.00000 0.00000 0.00000 -0.73522 0.00000 0.00000 -0.73522 0.00000 0.00000 0.00000 1.47045 0.00000 0.00000 1.47045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.49042 *10**21 V / m**2 V20 TOT/SRF= 0.42472 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24521 0.00000 0.00000 -0.24521 0.00000 0.00000 0.00000 -0.24521 0.00000 0.00000 -0.24521 0.00000 0.00000 0.00000 0.49042 0.00000 0.00000 0.49042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62666 *10**21 V / m**2 V20 TOT/SRF= -2.27476 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31333 0.00000 0.00000 1.31333 0.00000 0.00000 0.00000 1.31333 0.00000 0.00000 1.31333 0.00000 0.00000 0.00000 -2.62666 0.00000 0.00000 -2.62666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.697 0.000 0.000 -510.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4095859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4095859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4048216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557295E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557295E-03 :DEN : DENSITY INTEGRALS = -8590.142765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01769 -1.01769 :VZERO:v0,v0c,v0x -1.07103 -0.37707 -0.69396 v5,v5c,v5x -1.07103 -0.37707 -0.69396 :VZERY:v0,v0c,v0x -1.78135 -1.01769 -0.76366 v5,v5c,v5x -1.78135 -1.01769 -0.76366 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4204145 -3.4204145 -3.4148229 -3.4148229 -3.4128235 :EIG00006: -3.4116064 -2.0541981 -2.0434510 -2.0434510 -2.0433886 :EIG00011: -2.0433886 -2.0430420 -2.0428425 -2.0426258 -2.0424355 :EIG00016: -2.0420120 -2.0419785 -0.7355771 -0.7294107 -0.7294107 :EIG00021: -0.3699108 -0.2423009 0.1316864 0.2491513 0.2663127 :EIG00026: 0.2663127 0.3113485 0.3429235 0.3429235 0.4178578 :EIG00031: 0.4219678 0.4637081 0.4838310 0.4838310 0.5091706 :EIG00036: 0.6198209 0.6826558 0.6826558 0.7244146 0.7259944 :EIG00041: 0.8573717 0.8820146 0.8843228 0.9359992 0.9501935 :EIG00046: 0.9501935 1.1346645 1.2025664 1.2025664 1.2270334 :EIG00051: 1.2622060 1.2622060 1.4221866 1.4221866 1.4360208 :EIG00056: 1.4367403 1.4530012 1.5245781 1.5662921 1.8144359 :EIG00061: 1.8927477 1.9162211 1.9563600 1.9563600 1.9975933 :EIG00066: 1.9975933 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262745 0.298610 2.00000000 :BAN00027: 27 0.275972 0.319269 2.00000000 :BAN00028: 28 0.300343 0.350729 2.00000000 :BAN00029: 29 0.326043 0.381841 2.00000000 :BAN00030: 30 0.360323 0.420737 2.00000000 :BAN00031: 31 0.366647 0.463800 2.00000000 :BAN00032: 32 0.394864 0.473697 2.00000000 :BAN00033: 33 0.410689 0.493015 1.95031716 :BAN00034: 34 0.429065 0.503633 1.81205068 :BAN00035: 35 0.445780 0.571138 0.17849105 :BAN00036: 36 0.446400 0.629269 0.05914111 :BAN00037: 37 0.532905 0.682798 0.00000000 :BAN00038: 38 0.534281 0.714857 0.00000000 :BAN00039: 39 0.673472 0.815678 0.00000000 :BAN00040: 40 0.725994 0.865039 0.00000000 :BAN00041: 41 0.808621 0.942223 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97494 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56820 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1999 0.0286 2.1284 4.3194 0.0000 1.2665 1.2839 1.1722 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1240 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.635936 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3832 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.569330 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846585 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2715 0.2121 0.3376 0.0089 0.3357 :VZZ003: EFG INSIDE SPHERE 3 = -2.574409 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.190236235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314500962 Ry :2S 001: 2S -59.240010547 Ry :2PP001: 2P* -50.942082926 Ry :2P 001: 2P -50.024672274 Ry :3S 001: 3S -5.909340599 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.768 0.000 0.000 393.768 :1S 002: 1S -860.146592548 Ry :2S 002: 2S -108.279295437 Ry :2PP002: 2P* -96.635802350 Ry :2P 002: 2P -93.948524477 Ry :3S 002: 3S -13.036834986 Ry :3PP002: 3P* -9.125819508 Ry :3P 002: 3P -8.756788945 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955016894 Ry :2S 003: 2S -157.564089090 Ry :2PP003: 2P* -143.302534576 Ry :2P 003: 2P -138.274490716 Ry :3S 003: 3S -23.562310178 Ry :3PP003: 3P* -18.383523868 Ry :3P 003: 3P -17.612735896 Ry :3DD003: 3D* -8.525786095 Ry :3D 003: 3D -8.391282049 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945881 0.000000 14883.096134 14889.042016 :RTO002: 2 39.205187 0.000000 34991.543685 35030.748872 :RTO003: 3 135.881788 0.000000 59854.075988 59989.957776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3639239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0792798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695960 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139546 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001304 :DIS : CHARGE DISTANCE ( 0.0015441 for atom 1 spin 1) 0.0007274 :BIG check (qbig,qrms,qtot) 0.515D-03 0.698D-03 0.727D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06948 DISTAN 0.0002867 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006073 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.9642 Expected 0.0482 Next 0.0469 All 0.9653 :INFO : Bounds 0.399D-01 0.200D+00 0.213D+01 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.865 RED 0.964 PRED 0.048 NEXT 0.047 :INFO : DMIXM and Projections 0.399D-01 0.469D-01 :DIRP : |BROYD|= 0.599D-03 |PRATT|= 0.224D-03 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.113D-02 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779304 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914195 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.929 0.000 0.000 -116.929 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.929 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.47529 *10**21 V / m**2 V20 TOT/SRF= 1.27764 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73765 0.00000 0.00000 -0.73765 0.00000 0.00000 0.00000 -0.73765 0.00000 0.00000 -0.73765 0.00000 0.00000 0.00000 1.47529 0.00000 0.00000 1.47529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.49672 *10**21 V / m**2 V20 TOT/SRF= 0.43018 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24836 0.00000 0.00000 -0.24836 0.00000 0.00000 0.00000 -0.24836 0.00000 0.00000 -0.24836 0.00000 0.00000 0.00000 0.49672 0.00000 0.00000 0.49672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62660 *10**21 V / m**2 V20 TOT/SRF= -2.27470 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31330 0.00000 0.00000 1.31330 0.00000 0.00000 0.00000 1.31330 0.00000 0.00000 1.31330 0.00000 0.00000 0.00000 -2.62660 0.00000 0.00000 -2.62660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.683 0.000 0.000 -510.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098095E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4098095E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4050886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4050886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9554964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9554964E-03 :DEN : DENSITY INTEGRALS = -8590.144662 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01768 -1.01768 :VZERO:v0,v0c,v0x -1.07104 -0.37708 -0.69396 v5,v5c,v5x -1.07104 -0.37708 -0.69396 :VZERY:v0,v0c,v0x -1.78135 -1.01768 -0.76367 v5,v5c,v5x -1.78135 -1.01768 -0.76367 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4203813 -3.4203813 -3.4147896 -3.4147896 -3.4128119 :EIG00006: -3.4115947 -2.0541995 -2.0434430 -2.0434430 -2.0433805 :EIG00011: -2.0433805 -2.0430322 -2.0428326 -2.0426185 -2.0424281 :EIG00016: -2.0420023 -2.0419689 -0.7355776 -0.7294127 -0.7294127 :EIG00021: -0.3699077 -0.2422970 0.1316875 0.2491674 0.2663231 :EIG00026: 0.2663231 0.3113715 0.3429315 0.3429315 0.4178664 :EIG00031: 0.4219791 0.4637418 0.4838434 0.4838434 0.5091992 :EIG00036: 0.6198170 0.6826638 0.6826638 0.7244156 0.7260012 :EIG00041: 0.8573847 0.8820148 0.8843260 0.9359969 0.9501943 :EIG00046: 0.9501943 1.1346648 1.2025693 1.2025693 1.2270327 :EIG00051: 1.2622071 1.2622071 1.4221874 1.4221874 1.4360213 :EIG00056: 1.4367426 1.4530046 1.5245787 1.5662993 1.8144385 :EIG00061: 1.8927502 1.9162180 1.9563607 1.9563607 1.9975957 :EIG00066: 1.9975957 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262756 0.298618 2.00000000 :BAN00027: 27 0.275982 0.319275 2.00000000 :BAN00028: 28 0.300354 0.350744 2.00000000 :BAN00029: 29 0.326053 0.381862 2.00000000 :BAN00030: 30 0.360336 0.420749 2.00000000 :BAN00031: 31 0.366659 0.463833 2.00000000 :BAN00032: 32 0.394880 0.473703 2.00000000 :BAN00033: 33 0.410704 0.493027 1.95030513 :BAN00034: 34 0.429079 0.503641 1.81207847 :BAN00035: 35 0.445798 0.571150 0.17847270 :BAN00036: 36 0.446418 0.629266 0.05914370 :BAN00037: 37 0.532924 0.682806 0.00000000 :BAN00038: 38 0.534301 0.714867 0.00000000 :BAN00039: 39 0.673482 0.815682 0.00000000 :BAN00040: 40 0.726001 0.865040 0.00000000 :BAN00041: 41 0.808624 0.942224 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97496 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080032 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1998 0.0286 2.1284 4.3194 0.0000 1.2665 1.2837 1.1721 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3755 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2682 6.1239 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.629258 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5281 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5832 0.2691 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.568329 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846610 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2715 0.2121 0.3376 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.574550 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.189444099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314472777 Ry :2S 001: 2S -59.239976478 Ry :2PP001: 2P* -50.942049443 Ry :2P 001: 2P -50.024638743 Ry :3S 001: 3S -5.909313260 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.780 0.000 0.000 393.780 :1S 002: 1S -860.146577786 Ry :2S 002: 2S -108.279282027 Ry :2PP002: 2P* -96.635788650 Ry :2P 002: 2P -93.948510816 Ry :3S 002: 3S -13.036826038 Ry :3PP002: 3P* -9.125810610 Ry :3P 002: 3P -8.756780135 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955019818 Ry :2S 003: 2S -157.564091140 Ry :2PP003: 2P* -143.302536793 Ry :2P 003: 2P -138.274492905 Ry :3S 003: 3S -23.562311206 Ry :3PP003: 3P* -18.383524920 Ry :3P 003: 3P -17.612736942 Ry :3DD003: 3D* -8.525787183 Ry :3D 003: 3D -8.391283134 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945904 0.000000 14883.095929 14889.041833 :RTO002: 2 39.205143 0.000000 34991.543573 35030.748717 :RTO003: 3 135.881909 0.000000 59854.075991 59989.957900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0791407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0779304 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001842 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001109 :DIS : CHARGE DISTANCE ( 0.0013762 for atom 1 spin 1) 0.0006463 :BIG check (qbig,qrms,qtot) 0.459D-03 0.622D-03 0.646D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06945 DISTAN 0.0002552 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0005422 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.8915 Expected 0.0469 Next 0.0414 All 0.8927 :INFO : Bounds 0.447D-01 0.200D+00 0.241D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 3.919 RED 0.892 PRED 0.047 NEXT 0.041 :INFO : DMIXM and Projections 0.447D-01 0.414D-01 :DIRP : |BROYD|= 0.241D-02 |PRATT|= 0.227D-03 ANGLE= 10.7 DEGREES :DIRB : |BROYD|= 0.944D-02 |PRATT|= 0.113D-02 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.903 0.000 0.000 -116.903 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.903 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46567E+00 :EFG001: EFG = 1.49252 *10**21 V / m**2 V20 TOT/SRF= 1.29256 -0.02710 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74626 0.00000 0.00000 -0.74626 0.00000 0.00000 0.00000 -0.74626 0.00000 0.00000 -0.74626 0.00000 0.00000 0.00000 1.49252 0.00000 0.00000 1.49252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.52262 *10**21 V / m**2 V20 TOT/SRF= 0.45260 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26131 0.00000 0.00000 -0.26131 0.00000 0.00000 0.00000 -0.26131 0.00000 0.00000 -0.26131 0.00000 0.00000 0.00000 0.52262 0.00000 0.00000 0.52262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62633 *10**21 V / m**2 V20 TOT/SRF= -2.27447 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31316 0.00000 0.00000 1.31316 0.00000 0.00000 0.00000 1.31316 0.00000 0.00000 1.31316 0.00000 0.00000 0.00000 -2.62633 0.00000 0.00000 -2.62633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.991 0.000 0.000 -510.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9545981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9545981E-03 :DEN : DENSITY INTEGRALS = -8590.152252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07106 -0.37710 -0.69396 v5,v5c,v5x -1.07106 -0.37710 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01763 -0.76371 v5,v5c,v5x -1.78134 -1.01763 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4202575 -3.4202575 -3.4146651 -3.4146651 -3.4127638 :EIG00006: -3.4115466 -2.0541954 -2.0434155 -2.0434155 -2.0433530 :EIG00011: -2.0433530 -2.0429961 -2.0427966 -2.0425940 -2.0424036 :EIG00016: -2.0419674 -2.0419340 -0.7355706 -0.7294112 -0.7294112 :EIG00021: -0.3698993 -0.2422840 0.1316895 0.2492234 0.2663619 :EIG00026: 0.2663619 0.3114516 0.3429598 0.3429598 0.4179018 :EIG00031: 0.4220244 0.4638660 0.4838898 0.4838898 0.5093029 :EIG00036: 0.6198096 0.6826972 0.6826972 0.7244197 0.7260255 :EIG00041: 0.8574318 0.8820205 0.8843379 0.9359962 0.9502002 :EIG00046: 0.9502002 1.1346695 1.2025797 1.2025797 1.2270314 :EIG00051: 1.2622103 1.2622103 1.4221915 1.4221915 1.4360247 :EIG00056: 1.4367517 1.4530151 1.5245828 1.5663240 1.8144490 :EIG00061: 1.8927578 1.9162136 1.9563633 1.9563633 1.9976056 :EIG00066: 1.9976056 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262794 0.298649 2.00000000 :BAN00027: 27 0.276016 0.319299 2.00000000 :BAN00028: 28 0.300392 0.350797 2.00000000 :BAN00029: 29 0.326089 0.381937 2.00000000 :BAN00030: 30 0.360385 0.420798 2.00000000 :BAN00031: 31 0.366705 0.463958 2.00000000 :BAN00032: 32 0.394939 0.473724 2.00000000 :BAN00033: 33 0.410759 0.493073 1.95026879 :BAN00034: 34 0.429132 0.503675 1.81217322 :BAN00035: 35 0.445868 0.571194 0.17840017 :BAN00036: 36 0.446486 0.629262 0.05915782 :BAN00037: 37 0.532996 0.682839 0.00000000 :BAN00038: 38 0.534371 0.714900 0.00000000 :BAN00039: 39 0.673521 0.815700 0.00000000 :BAN00040: 40 0.726025 0.865048 0.00000000 :BAN00041: 41 0.808634 0.942233 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97501 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4478 6.1992 0.0286 2.1284 4.3195 0.0000 1.2665 1.2833 1.1719 2.4774 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3754 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1233 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.605638 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814708 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5282 1.0676 0.0000 2.0056 2.0058 2.0045 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5834 0.2691 0.0625 0.3833 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.564241 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846689 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2715 0.2122 0.3377 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.574880 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186469502 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314368377 Ry :2S 001: 2S -59.239845616 Ry :2PP001: 2P* -50.941921273 Ry :2P 001: 2P -50.024510350 Ry :3S 001: 3S -5.909209167 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.009 0.000 0.000 394.009 :1S 002: 1S -860.146526360 Ry :2S 002: 2S -108.279235613 Ry :2PP002: 2P* -96.635741193 Ry :2P 002: 2P -93.948463496 Ry :3S 002: 3S -13.036794736 Ry :3PP002: 3P* -9.125779464 Ry :3P 002: 3P -8.756749279 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955005904 Ry :2S 003: 2S -157.564076058 Ry :2PP003: 2P* -143.302521924 Ry :2P 003: 2P -138.274478006 Ry :3S 003: 3S -23.562298157 Ry :3PP003: 3P* -18.383511908 Ry :3P 003: 3P -17.612724070 Ry :3DD003: 3D* -8.525774213 Ry :3D 003: 3D -8.391270208 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946044 0.000000 14883.095023 14889.041067 :RTO002: 2 39.205005 0.000000 34991.543202 35030.748207 :RTO003: 3 135.882164 0.000000 59854.075802 59989.957966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000449 :DIS : CHARGE DISTANCE ( 0.0007196 for atom 1 spin 1) 0.0003348 :BIG check (qbig,qrms,qtot) 0.240D-03 0.325D-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 13.06938 DISTAN 0.0001314 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002838 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.5192 Expected 0.0414 Next 0.0984 All 0.5230 :INFO : Bounds 0.855D-01 0.200D+00 0.102D+01 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 4.469 RED 0.519 PRED 0.041 NEXT 0.098 :INFO : DMIXM and Projections 0.855D-01 0.984D-01 :DIRP : |BROYD|= 0.301D-02 |PRATT|= 0.255D-03 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.103D-01 |PRATT|= 0.114D-02 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690250 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140383 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.982 0.000 0.000 -116.982 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.982 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.982000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46564E+00 :EFG001: EFG = 1.51314 *10**21 V / m**2 V20 TOT/SRF= 1.31042 -0.02716 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75657 0.00000 0.00000 -0.75657 0.00000 0.00000 0.00000 -0.75657 0.00000 0.00000 -0.75657 0.00000 0.00000 0.00000 1.51314 0.00000 0.00000 1.51314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.54980 *10**21 V / m**2 V20 TOT/SRF= 0.47614 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27490 0.00000 0.00000 -0.27490 0.00000 0.00000 0.00000 -0.27490 0.00000 0.00000 -0.27490 0.00000 0.00000 0.00000 0.54980 0.00000 0.00000 0.54980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62593 *10**21 V / m**2 V20 TOT/SRF= -2.27413 -0.04148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31297 0.00000 0.00000 1.31297 0.00000 0.00000 0.00000 1.31297 0.00000 0.00000 1.31297 0.00000 0.00000 0.00000 -2.62593 0.00000 0.00000 -2.62593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.998 0.000 0.000 -510.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4116004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4116004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073532E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073532E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535927E-03 :DEN : DENSITY INTEGRALS = -8590.160029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37711 -0.37711 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37711 -0.69397 v5,v5c,v5x -1.07108 -0.37711 -0.69397 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76376 v5,v5c,v5x -1.78133 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201211 -3.4201211 -3.4145281 -3.4145281 -3.4127172 :EIG00006: -3.4114999 -2.0541886 -2.0433903 -2.0433903 -2.0433278 :EIG00011: -2.0433278 -2.0429629 -2.0427634 -2.0425717 -2.0423813 :EIG00016: -2.0419354 -2.0419019 -0.7355620 -0.7294069 -0.7294069 :EIG00021: -0.3698905 -0.2422707 0.1316926 0.2492864 0.2664016 :EIG00026: 0.2664016 0.3115415 0.3429890 0.3429890 0.4179366 :EIG00031: 0.4220690 0.4640036 0.4839384 0.4839384 0.5094182 :EIG00036: 0.6198012 0.6827307 0.6827307 0.7244237 0.7260522 :EIG00041: 0.8574836 0.8820271 0.8843481 0.9359970 0.9502077 :EIG00046: 0.9502077 1.1346715 1.2025904 1.2025904 1.2270303 :EIG00051: 1.2622145 1.2622145 1.4221950 1.4221950 1.4360260 :EIG00056: 1.4367617 1.4530282 1.5245862 1.5663504 1.8144592 :EIG00061: 1.8927670 1.9162093 1.9563671 1.9563671 1.9976157 :EIG00066: 1.9976157 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262833 0.298682 2.00000000 :BAN00027: 27 0.276052 0.319324 2.00000000 :BAN00028: 28 0.300434 0.350855 2.00000000 :BAN00029: 29 0.326128 0.382019 2.00000000 :BAN00030: 30 0.360437 0.420847 2.00000000 :BAN00031: 31 0.366752 0.464095 2.00000000 :BAN00032: 32 0.395002 0.473748 2.00000000 :BAN00033: 33 0.410817 0.493121 1.95022654 :BAN00034: 34 0.429188 0.503707 1.81228905 :BAN00035: 35 0.445945 0.571241 0.17831697 :BAN00036: 36 0.446559 0.629256 0.05916744 :BAN00037: 37 0.533075 0.682873 0.00000000 :BAN00038: 38 0.534448 0.714938 0.00000000 :BAN00039: 39 0.673562 0.815719 0.00000000 :BAN00040: 40 0.726052 0.865057 0.00000000 :BAN00041: 41 0.808644 0.942243 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56836 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3964 6.4479 6.1986 0.0286 2.1284 4.3195 0.0000 1.2666 1.2828 1.1717 2.4775 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2331 0.3821 0.2683 6.1227 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.577529 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0216 0.0110 0.5282 1.0677 0.0000 2.0056 2.0058 2.0045 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2779 1.5835 0.2692 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.560104 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2715 0.2123 0.3377 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.575357 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183351269 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5698337103 = 26.2235055464 sum_i Sigma_oo(i)*n(i)/2= 82.2307852727 *n/2= 82.233160029 :EORB -0.685496385284 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314248939 Ry :2S 001: 2S -59.239700364 Ry :2PP001: 2P* -50.941778525 Ry :2P 001: 2P -50.024367398 Ry :3S 001: 3S -5.909096789 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.068 0.000 0.000 394.068 :1S 002: 1S -860.146482550 Ry :2S 002: 2S -108.279195375 Ry :2PP002: 2P* -96.635700181 Ry :2P 002: 2P -93.948422587 Ry :3S 002: 3S -13.036766115 Ry :3PP002: 3P* -9.125750969 Ry :3P 002: 3P -8.756721014 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955000419 Ry :2S 003: 2S -157.564067566 Ry :2PP003: 2P* -143.302514019 Ry :2P 003: 2P -138.274470007 Ry :3S 003: 3S -23.562286580 Ry :3PP003: 3P* -18.383500426 Ry :3P 003: 3P -17.612712598 Ry :3DD003: 3D* -8.525762901 Ry :3D 003: 3D -8.391258896 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.946198 0.000000 14883.094065 14889.040263 :RTO002: 2 39.204894 0.000000 34991.542923 35030.747818 :RTO003: 3 135.882430 0.000000 59854.075799 59989.958229 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655473 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140375 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467172 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690250 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140383 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000442 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DIS : CHARGE DISTANCE ( 0.0000442 for atom 1 spin 1) 0.0000401 :BIG check (qbig,qrms,qtot) 0.147D-04 0.284D-04 0.401D-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 13.06928 DISTAN 0.0000292 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0000206 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.1655 Expected 0.0984 Next 0.9354 All 0.0840 :INFO : Bounds 0.171D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.005 RED 0.165 PRED 0.098 NEXT 0.935 :INFO : DMIXM and Projections 0.107D+00 0.935D+00 :DIRP : |BROYD|= 0.767D-04 |PRATT|= 0.635D-04 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.119D-03 ANGLE= 13.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913917 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.930 0.000 0.000 -116.930 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.930 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46564E+00 :EFG001: EFG = 1.51402 *10**21 V / m**2 V20 TOT/SRF= 1.31118 -0.02716 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75701 0.00000 0.00000 -0.75701 0.00000 0.00000 0.00000 -0.75701 0.00000 0.00000 -0.75701 0.00000 0.00000 0.00000 1.51402 0.00000 0.00000 1.51402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.54890 *10**21 V / m**2 V20 TOT/SRF= 0.47536 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27445 0.00000 0.00000 -0.27445 0.00000 0.00000 0.00000 -0.27445 0.00000 0.00000 -0.27445 0.00000 0.00000 0.00000 0.54890 0.00000 0.00000 0.54890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62575 *10**21 V / m**2 V20 TOT/SRF= -2.27397 -0.04147 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31288 0.00000 0.00000 1.31288 0.00000 0.00000 0.00000 1.31288 0.00000 0.00000 1.31288 0.00000 0.00000 0.00000 -2.62575 0.00000 0.00000 -2.62575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.791 0.000 0.000 -510.791 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115792E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115792E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535930E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535930E-03 :DEN : DENSITY INTEGRALS = -8590.159655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37710 -0.69397 v5,v5c,v5x -1.07107 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201201 -3.4201201 -3.4145270 -3.4145270 -3.4127194 :EIG00006: -3.4115021 -2.0541836 -2.0433973 -2.0433973 -2.0433348 :EIG00011: -2.0433348 -2.0429706 -2.0427710 -2.0425784 -2.0423880 :EIG00016: -2.0419430 -2.0419096 -0.7355583 -0.7294018 -0.7294018 :EIG00021: -0.3698920 -0.2422723 0.1316927 0.2492867 0.2664000 :EIG00026: 0.2664000 0.3115420 0.3429874 0.3429874 0.4179354 :EIG00031: 0.4220671 0.4640048 0.4839372 0.4839372 0.5094192 :EIG00036: 0.6198034 0.6827295 0.6827295 0.7244234 0.7260518 :EIG00041: 0.8574834 0.8820289 0.8843465 0.9360007 0.9502097 :EIG00046: 0.9502097 1.1346707 1.2025897 1.2025897 1.2270307 :EIG00051: 1.2622150 1.2622150 1.4221950 1.4221950 1.4360246 :EIG00056: 1.4367619 1.4530287 1.5245863 1.5663496 1.8144588 :EIG00061: 1.8927673 1.9162121 1.9563680 1.9563680 1.9976157 :EIG00066: 1.9976157 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262831 0.298680 2.00000000 :BAN00027: 27 0.276050 0.319322 2.00000000 :BAN00028: 28 0.300433 0.350854 2.00000000 :BAN00029: 29 0.326127 0.382019 2.00000000 :BAN00030: 30 0.360436 0.420845 2.00000000 :BAN00031: 31 0.366751 0.464097 2.00000000 :BAN00032: 32 0.395001 0.473748 2.00000000 :BAN00033: 33 0.410816 0.493120 1.95022524 :BAN00034: 34 0.429187 0.503705 1.81229188 :BAN00035: 35 0.445945 0.571241 0.17831167 :BAN00036: 36 0.446558 0.629258 0.05916494 :BAN00037: 37 0.533074 0.682872 0.00000000 :BAN00038: 38 0.534448 0.714938 0.00000000 :BAN00039: 39 0.673561 0.815719 0.00000000 :BAN00040: 40 0.726052 0.865058 0.00000000 :BAN00041: 41 0.808644 0.942244 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.532549 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5829 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516089 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584948 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186692413 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314244058 Ry :2S 001: 2S -59.239696829 Ry :2PP001: 2P* -50.941774767 Ry :2P 001: 2P -50.024363661 Ry :3S 001: 3S -5.909096692 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.927 0.000 0.000 393.927 :1S 002: 1S -860.146498006 Ry :2S 002: 2S -108.279208947 Ry :2PP002: 2P* -96.635714140 Ry :2P 002: 2P -93.948436494 Ry :3S 002: 3S -13.036773721 Ry :3PP002: 3P* -9.125758513 Ry :3P 002: 3P -8.756728440 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954999684 Ry :2S 003: 2S -157.564066101 Ry :2PP003: 2P* -143.302512714 Ry :2P 003: 2P -138.274468675 Ry :3S 003: 3S -23.562282686 Ry :3PP003: 3P* -18.383496563 Ry :3P 003: 3P -17.612708676 Ry :3DD003: 3D* -8.525759123 Ry :3D 003: 3D -8.391255097 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942559 0.000000 14883.094024 14889.036584 :RTO002: 2 39.201162 0.000000 34991.543069 35030.744231 :RTO003: 3 135.879620 0.000000 59854.075938 59989.955558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3637976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0798126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002837 :DIS : CHARGE DISTANCE ( 0.0011968 for atom 1 spin 1) 0.0007778 :BIG check (qbig,qrms,qtot) 0.399D-03 0.607D-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 13.06932 DISTAN 0.0001785 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003650 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 13.2749 Expected 0.9354 Next 0.0645 All 15.3811 :INFO : Bounds 0.535D-01 0.200D+00 0.155D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.975 RED 13.275 PRED 0.935 NEXT 0.064 :INFO : DMIXM and Projections 0.535D-01 0.645D-01 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.192D-03 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.922D-04 |PRATT|= 0.911D-03 ANGLE= 94.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.864 0.000 0.000 -116.864 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.864 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.864000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46564E+00 :EFG001: EFG = 1.51346 *10**21 V / m**2 V20 TOT/SRF= 1.31069 -0.02716 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75673 0.00000 0.00000 -0.75673 0.00000 0.00000 0.00000 -0.75673 0.00000 0.00000 -0.75673 0.00000 0.00000 0.00000 1.51346 0.00000 0.00000 1.51346 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.54949 *10**21 V / m**2 V20 TOT/SRF= 0.47587 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27474 0.00000 0.00000 -0.27474 0.00000 0.00000 0.00000 -0.27474 0.00000 0.00000 -0.27474 0.00000 0.00000 0.00000 0.54949 0.00000 0.00000 0.54949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62586 *10**21 V / m**2 V20 TOT/SRF= -2.27406 -0.04148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31293 0.00000 0.00000 1.31293 0.00000 0.00000 0.00000 1.31293 0.00000 0.00000 1.31293 0.00000 0.00000 0.00000 -2.62586 0.00000 0.00000 -2.62586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.925 0.000 0.000 -510.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535933E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535933E-03 :DEN : DENSITY INTEGRALS = -8590.159891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37711 -0.37711 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37711 -0.69397 v5,v5c,v5x -1.07108 -0.37711 -0.69397 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76376 v5,v5c,v5x -1.78133 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201208 -3.4201208 -3.4145277 -3.4145277 -3.4127180 :EIG00006: -3.4115007 -2.0541865 -2.0433931 -2.0433931 -2.0433306 :EIG00011: -2.0433306 -2.0429659 -2.0427664 -2.0425744 -2.0423839 :EIG00016: -2.0419384 -2.0419049 -0.7355604 -0.7294048 -0.7294048 :EIG00021: -0.3698911 -0.2422713 0.1316926 0.2492864 0.2664010 :EIG00026: 0.2664010 0.3115416 0.3429884 0.3429884 0.4179362 :EIG00031: 0.4220683 0.4640040 0.4839379 0.4839379 0.5094185 :EIG00036: 0.6198022 0.6827303 0.6827303 0.7244236 0.7260520 :EIG00041: 0.8574835 0.8820279 0.8843475 0.9359985 0.9502085 :EIG00046: 0.9502085 1.1346713 1.2025901 1.2025901 1.2270305 :EIG00051: 1.2622147 1.2622147 1.4221951 1.4221951 1.4360255 :EIG00056: 1.4367618 1.4530284 1.5245863 1.5663501 1.8144591 :EIG00061: 1.8927671 1.9162105 1.9563674 1.9563674 1.9976157 :EIG00066: 1.9976157 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262832 0.298681 2.00000000 :BAN00027: 27 0.276051 0.319323 2.00000000 :BAN00028: 28 0.300433 0.350854 2.00000000 :BAN00029: 29 0.326128 0.382019 2.00000000 :BAN00030: 30 0.360437 0.420846 2.00000000 :BAN00031: 31 0.366752 0.464096 2.00000000 :BAN00032: 32 0.395001 0.473748 2.00000000 :BAN00033: 33 0.410816 0.493121 1.95022663 :BAN00034: 34 0.429188 0.503706 1.81229100 :BAN00035: 35 0.445945 0.571241 0.17831554 :BAN00036: 36 0.446558 0.629257 0.05916683 :BAN00037: 37 0.533074 0.682872 0.00000000 :BAN00038: 38 0.534448 0.714938 0.00000000 :BAN00039: 39 0.673562 0.815719 0.00000000 :BAN00040: 40 0.726052 0.865057 0.00000000 :BAN00041: 41 0.808644 0.942243 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.533276 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5829 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516013 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584955 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186612545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314247206 Ry :2S 001: 2S -59.239699035 Ry :2PP001: 2P* -50.941777125 Ry :2P 001: 2P -50.024366005 Ry :3S 001: 3S -5.909096738 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.017 0.000 0.000 394.017 :1S 002: 1S -860.146488649 Ry :2S 002: 2S -108.279200745 Ry :2PP002: 2P* -96.635705702 Ry :2P 002: 2P -93.948428087 Ry :3S 002: 3S -13.036769123 Ry :3PP002: 3P* -9.125753953 Ry :3P 002: 3P -8.756723950 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954999610 Ry :2S 003: 2S -157.564066515 Ry :2PP003: 2P* -143.302513022 Ry :2P 003: 2P -138.274469001 Ry :3S 003: 3S -23.562284717 Ry :3PP003: 3P* -18.383498574 Ry :3P 003: 3P -17.612710728 Ry :3DD003: 3D* -8.525761081 Ry :3D 003: 3D -8.391257069 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942553 0.000000 14883.094046 14889.036599 :RTO002: 2 39.201117 0.000000 34991.542982 35030.744099 :RTO003: 3 135.879668 0.000000 59854.075849 59989.955518 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0798120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002778 :DIS : CHARGE DISTANCE ( 0.0011945 for atom 1 spin 1) 0.0007770 :BIG check (qbig,qrms,qtot) 0.398D-03 0.606D-03 0.777D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06929 DISTAN 0.0001788 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003652 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0012 Expected 0.0645 Next 0.0302 All 1.0007 :INFO : Bounds 0.534D-01 0.200D+00 0.331D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 1.001 PRED 0.064 NEXT 0.030 :INFO : DMIXM and Projections 0.534D-01 0.302D-01 :DIRP : |BROYD|= 0.288D-03 |PRATT|= 0.191D-03 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.557D-03 |PRATT|= 0.911D-03 ANGLE= 73.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914687 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.908 0.000 0.000 -116.908 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.908 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46564E+00 :EFG001: EFG = 1.51608 *10**21 V / m**2 V20 TOT/SRF= 1.31297 -0.02714 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75804 0.00000 0.00000 -0.75804 0.00000 0.00000 0.00000 -0.75804 0.00000 0.00000 -0.75804 0.00000 0.00000 0.00000 1.51608 0.00000 0.00000 1.51608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54564 *10**21 V / m**2 V20 TOT/SRF= 0.47254 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27282 0.00000 0.00000 -0.27282 0.00000 0.00000 0.00000 -0.27282 0.00000 0.00000 -0.27282 0.00000 0.00000 0.00000 0.54564 0.00000 0.00000 0.54564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28077E+00 :EFG003: EFG = -2.62522 *10**21 V / m**2 V20 TOT/SRF= -2.27350 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31261 0.00000 0.00000 1.31261 0.00000 0.00000 0.00000 1.31261 0.00000 0.00000 1.31261 0.00000 0.00000 0.00000 -2.62522 0.00000 0.00000 -2.62522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.148 0.000 0.000 -510.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4072425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4072425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9536267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9536267E-03 :DEN : DENSITY INTEGRALS = -8590.158647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37709 -0.69397 v5,v5c,v5x -1.07107 -0.37709 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201173 -3.4201173 -3.4145242 -3.4145242 -3.4127245 :EIG00006: -3.4115072 -2.0541734 -2.0434139 -2.0434139 -2.0433514 :EIG00011: -2.0433514 -2.0429894 -2.0427899 -2.0425943 -2.0424039 :EIG00016: -2.0419619 -2.0419284 -0.7355512 -0.7293912 -0.7293912 :EIG00021: -0.3698946 -0.2422757 0.1316935 0.2492884 0.2663966 :EIG00026: 0.2663966 0.3115444 0.3429842 0.3429842 0.4179326 :EIG00031: 0.4220628 0.4640080 0.4839348 0.4839348 0.5094228 :EIG00036: 0.6198076 0.6827264 0.6827264 0.7244229 0.7260511 :EIG00041: 0.8574834 0.8820326 0.8843430 0.9360082 0.9502140 :EIG00046: 0.9502140 1.1346683 1.2025881 1.2025881 1.2270317 :EIG00051: 1.2622166 1.2622166 1.4221950 1.4221950 1.4360210 :EIG00056: 1.4367622 1.4530304 1.5245866 1.5663483 1.8144578 :EIG00061: 1.8927684 1.9162180 1.9563704 1.9563704 1.9976158 :EIG00066: 1.9976158 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262828 0.298678 2.00000000 :BAN00027: 27 0.276047 0.319319 2.00000000 :BAN00028: 28 0.300433 0.350854 2.00000000 :BAN00029: 29 0.326125 0.382020 2.00000000 :BAN00030: 30 0.360435 0.420841 2.00000000 :BAN00031: 31 0.366749 0.464100 2.00000000 :BAN00032: 32 0.394999 0.473749 2.00000000 :BAN00033: 33 0.410814 0.493117 1.95022391 :BAN00034: 34 0.429185 0.503701 1.81230861 :BAN00035: 35 0.445946 0.571240 0.17830631 :BAN00036: 36 0.446556 0.629262 0.05916117 :BAN00037: 37 0.533075 0.682869 0.00000000 :BAN00038: 38 0.534448 0.714938 0.00000000 :BAN00039: 39 0.673559 0.815721 0.00000000 :BAN00040: 40 0.726051 0.865061 0.00000000 :BAN00041: 41 0.808644 0.942247 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.529831 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5829 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516415 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846370 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2179 0.0095 1.8744 3.7421 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584884 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187003664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314231154 Ry :2S 001: 2S -59.239688115 Ry :2PP001: 2P* -50.941765407 Ry :2P 001: 2P -50.024354359 Ry :3S 001: 3S -5.909096259 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.492 0.000 0.000 393.492 :1S 002: 1S -860.146535711 Ry :2S 002: 2S -108.279242098 Ry :2PP002: 2P* -96.635748236 Ry :2P 002: 2P -93.948470463 Ry :3S 002: 3S -13.036792136 Ry :3PP002: 3P* -9.125776778 Ry :3P 002: 3P -8.756746415 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955003388 Ry :2S 003: 2S -157.564067507 Ry :2PP003: 2P* -143.302514614 Ry :2P 003: 2P -138.274470489 Ry :3S 003: 3S -23.562276667 Ry :3PP003: 3P* -18.383490633 Ry :3P 003: 3P -17.612702561 Ry :3DD003: 3D* -8.525753431 Ry :3D 003: 3D -8.391249341 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942577 0.000000 14883.093938 14889.036515 :RTO002: 2 39.201349 0.000000 34991.543404 35030.744753 :RTO003: 3 135.879449 0.000000 59854.076367 59989.955816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3637823 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0798116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133870 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003057 :DIS : CHARGE DISTANCE ( 0.0012048 for atom 1 spin 1) 0.0007801 :BIG check (qbig,qrms,qtot) 0.402D-03 0.608D-03 0.780D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06944 DISTAN 0.0001754 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003617 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.9856 Expected 0.0302 Next 0.0220 All 0.9898 :INFO : Bounds 0.540D-01 0.200D+00 0.455D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 3.937 RED 0.986 PRED 0.030 NEXT 0.022 :INFO : DMIXM and Projections 0.540D-01 0.220D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.189D-03 ANGLE= 66.1 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.910D-03 ANGLE= 57.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467030 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914687 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.656 0.000 0.000 -116.656 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.656 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.656000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46564E+00 :EFG001: EFG = 1.51576 *10**21 V / m**2 V20 TOT/SRF= 1.31268 -0.02714 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75788 0.00000 0.00000 -0.75788 0.00000 0.00000 0.00000 -0.75788 0.00000 0.00000 -0.75788 0.00000 0.00000 0.00000 1.51576 0.00000 0.00000 1.51576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54453 *10**21 V / m**2 V20 TOT/SRF= 0.47158 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27226 0.00000 0.00000 -0.27226 0.00000 0.00000 0.00000 -0.27226 0.00000 0.00000 -0.27226 0.00000 0.00000 0.00000 0.54453 0.00000 0.00000 0.54453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28077E+00 :EFG003: EFG = -2.62503 *10**21 V / m**2 V20 TOT/SRF= -2.27334 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31252 0.00000 0.00000 1.31252 0.00000 0.00000 0.00000 1.31252 0.00000 0.00000 1.31252 0.00000 0.00000 0.00000 -2.62503 0.00000 0.00000 -2.62503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.972 0.000 0.000 -509.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114355E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4072129E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4072129E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9536843E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9536843E-03 :DEN : DENSITY INTEGRALS = -8590.158796 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37710 -0.69397 v5,v5c,v5x -1.07107 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201147 -3.4201147 -3.4145216 -3.4145216 -3.4127211 :EIG00006: -3.4115038 -2.0541776 -2.0434107 -2.0434107 -2.0433482 :EIG00011: -2.0433482 -2.0429865 -2.0427870 -2.0425909 -2.0424005 :EIG00016: -2.0419589 -2.0419255 -0.7355549 -0.7293952 -0.7293952 :EIG00021: -0.3698927 -0.2422739 0.1316944 0.2492907 0.2663991 :EIG00026: 0.2663991 0.3115474 0.3429866 0.3429866 0.4179347 :EIG00031: 0.4220658 0.4640106 0.4839372 0.4839372 0.5094258 :EIG00036: 0.6198057 0.6827275 0.6827275 0.7244234 0.7260522 :EIG00041: 0.8574850 0.8820311 0.8843450 0.9360051 0.9502128 :EIG00046: 0.9502128 1.1346686 1.2025887 1.2025887 1.2270315 :EIG00051: 1.2622175 1.2622175 1.4221954 1.4221954 1.4360217 :EIG00056: 1.4367623 1.4530313 1.5245870 1.5663500 1.8144584 :EIG00061: 1.8927690 1.9162157 1.9563707 1.9563707 1.9976165 :EIG00066: 1.9976165 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262830 0.298680 2.00000000 :BAN00027: 27 0.276049 0.319321 2.00000000 :BAN00028: 28 0.300435 0.350857 2.00000000 :BAN00029: 29 0.326127 0.382023 2.00000000 :BAN00030: 30 0.360437 0.420844 2.00000000 :BAN00031: 31 0.366752 0.464102 2.00000000 :BAN00032: 32 0.395001 0.473750 2.00000000 :BAN00033: 33 0.410817 0.493120 1.95022094 :BAN00034: 34 0.429187 0.503703 1.81230737 :BAN00035: 35 0.445948 0.571241 0.17830873 :BAN00036: 36 0.446558 0.629261 0.05916296 :BAN00037: 37 0.533078 0.682870 0.00000000 :BAN00038: 38 0.534451 0.714939 0.00000000 :BAN00039: 39 0.673560 0.815721 0.00000000 :BAN00040: 40 0.726052 0.865061 0.00000000 :BAN00041: 41 0.808645 0.942246 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.530127 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4635 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5829 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516376 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2179 0.0095 1.8745 3.7421 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584836 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186874517 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314229438 Ry :2S 001: 2S -59.239686327 Ry :2PP001: 2P* -50.941763647 Ry :2P 001: 2P -50.024352596 Ry :3S 001: 3S -5.909093491 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.371 0.000 0.000 393.371 :1S 002: 1S -860.146529957 Ry :2S 002: 2S -108.279237202 Ry :2PP002: 2P* -96.635743198 Ry :2P 002: 2P -93.948465443 Ry :3S 002: 3S -13.036788812 Ry :3PP002: 3P* -9.125773474 Ry :3P 002: 3P -8.756743140 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955011260 Ry :2S 003: 2S -157.564074765 Ry :2PP003: 2P* -143.302521993 Ry :2P 003: 2P -138.274477847 Ry :3S 003: 3S -23.562282391 Ry :3PP003: 3P* -18.383496374 Ry :3P 003: 3P -17.612708265 Ry :3DD003: 3D* -8.525759205 Ry :3D 003: 3D -8.391255103 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942558 0.000000 14883.093944 14889.036502 :RTO002: 2 39.201329 0.000000 34991.543320 35030.744649 :RTO003: 3 135.879530 0.000000 59854.076487 59989.956016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638076 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0797930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467030 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005899 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002974 :DIS : CHARGE DISTANCE ( 0.0011919 for atom 1 spin 1) 0.0007722 :BIG check (qbig,qrms,qtot) 0.397D-03 0.602D-03 0.772D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06951 DISTAN 0.0001729 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003573 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.9869 Expected 0.0220 Next 0.0148 All 0.9879 :INFO : Bounds 0.546D-01 0.200D+00 0.676D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 0.987 PRED 0.022 NEXT 0.015 :INFO : DMIXM and Projections 0.546D-01 0.148D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.188D-03 ANGLE= 66.8 DEGREES :DIRB : |BROYD|= 0.316D-03 |PRATT|= 0.910D-03 ANGLE= 56.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780968 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.601 0.000 0.000 -116.601 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.601 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.601000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46565E+00 :EFG001: EFG = 1.51504 *10**21 V / m**2 V20 TOT/SRF= 1.31206 -0.02713 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75752 0.00000 0.00000 -0.75752 0.00000 0.00000 0.00000 -0.75752 0.00000 0.00000 -0.75752 0.00000 0.00000 0.00000 1.51504 0.00000 0.00000 1.51504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54300 *10**21 V / m**2 V20 TOT/SRF= 0.47025 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27150 0.00000 0.00000 -0.27150 0.00000 0.00000 0.00000 -0.27150 0.00000 0.00000 -0.27150 0.00000 0.00000 0.00000 0.54300 0.00000 0.00000 0.54300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62479 *10**21 V / m**2 V20 TOT/SRF= -2.27313 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31239 0.00000 0.00000 1.31239 0.00000 0.00000 0.00000 1.31239 0.00000 0.00000 1.31239 0.00000 0.00000 0.00000 -2.62479 0.00000 0.00000 -2.62479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.749 0.000 0.000 -509.749 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071723E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537733E-03 :DEN : DENSITY INTEGRALS = -8590.159117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37710 -0.69397 v5,v5c,v5x -1.07108 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201109 -3.4201109 -3.4145178 -3.4145178 -3.4127153 :EIG00006: -3.4114981 -2.0541850 -2.0434041 -2.0434041 -2.0433416 :EIG00011: -2.0433416 -2.0429803 -2.0427808 -2.0425841 -2.0423937 :EIG00016: -2.0419527 -2.0419192 -0.7355612 -0.7294024 -0.7294024 :EIG00021: -0.3698894 -0.2422709 0.1316959 0.2492941 0.2664034 :EIG00026: 0.2664034 0.3115520 0.3429905 0.3429905 0.4179384 :EIG00031: 0.4220709 0.4640144 0.4839411 0.4839411 0.5094300 :EIG00036: 0.6198023 0.6827294 0.6827294 0.7244243 0.7260541 :EIG00041: 0.8574875 0.8820284 0.8843483 0.9359997 0.9502106 :EIG00046: 0.9502106 1.1346693 1.2025899 1.2025899 1.2270313 :EIG00051: 1.2622187 1.2622187 1.4221960 1.4221960 1.4360231 :EIG00056: 1.4367624 1.4530326 1.5245876 1.5663527 1.8144593 :EIG00061: 1.8927699 1.9162118 1.9563710 1.9563710 1.9976175 :EIG00066: 1.9976175 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262835 0.298682 2.00000000 :BAN00027: 27 0.276053 0.319324 2.00000000 :BAN00028: 28 0.300438 0.350861 2.00000000 :BAN00029: 29 0.326130 0.382027 2.00000000 :BAN00030: 30 0.360441 0.420849 2.00000000 :BAN00031: 31 0.366756 0.464106 2.00000000 :BAN00032: 32 0.395005 0.473750 2.00000000 :BAN00033: 33 0.410821 0.493124 1.95021654 :BAN00034: 34 0.429191 0.503707 1.81230399 :BAN00035: 35 0.445950 0.571244 0.17831330 :BAN00036: 36 0.446563 0.629258 0.05916617 :BAN00037: 37 0.533082 0.682872 0.00000000 :BAN00038: 38 0.534456 0.714941 0.00000000 :BAN00039: 39 0.673563 0.815720 0.00000000 :BAN00040: 40 0.726054 0.865060 0.00000000 :BAN00041: 41 0.808645 0.942244 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.530881 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814199 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4636 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5830 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516316 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584770 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186644760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228183 Ry :2S 001: 2S -59.239684439 Ry :2PP001: 2P* -50.941761879 Ry :2P 001: 2P -50.024350816 Ry :3S 001: 3S -5.909089206 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.219 0.000 0.000 393.219 :1S 002: 1S -860.146517531 Ry :2S 002: 2S -108.279226538 Ry :2PP002: 2P* -96.635732222 Ry :2P 002: 2P -93.948454509 Ry :3S 002: 3S -13.036781974 Ry :3PP002: 3P* -9.125766682 Ry :3P 002: 3P -8.756736421 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955023208 Ry :2S 003: 2S -157.564085982 Ry :2PP003: 2P* -143.302533350 Ry :2P 003: 2P -138.274489180 Ry :3S 003: 3S -23.562291852 Ry :3PP003: 3P* -18.383505852 Ry :3P 003: 3P -17.612717700 Ry :3DD003: 3D* -8.525768713 Ry :3D 003: 3D -8.391264596 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942528 0.000000 14883.093973 14889.036501 :RTO002: 2 39.201282 0.000000 34991.543152 35030.744435 :RTO003: 3 135.879670 0.000000 59854.076637 59989.956307 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0797641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133900 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463389 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780968 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005870 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002831 :DIS : CHARGE DISTANCE ( 0.0011709 for atom 1 spin 1) 0.0007598 :BIG check (qbig,qrms,qtot) 0.390D-03 0.593D-03 0.760D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06960 DISTAN 0.0001695 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003508 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 0.9810 Expected 0.0148 Next 0.0128 All 0.9816 :INFO : Bounds 0.557D-01 0.200D+00 0.784D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.928 RED 0.981 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.557D-01 0.128D-01 :DIRP : |BROYD|= 0.142D-04 |PRATT|= 0.188D-03 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.389D-04 |PRATT|= 0.910D-03 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.530 0.000 0.000 -116.530 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.530 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.530000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46565E+00 :EFG001: EFG = 1.51492 *10**21 V / m**2 V20 TOT/SRF= 1.31196 -0.02713 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75746 0.00000 0.00000 -0.75746 0.00000 0.00000 0.00000 -0.75746 0.00000 0.00000 -0.75746 0.00000 0.00000 0.00000 1.51492 0.00000 0.00000 1.51492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54271 *10**21 V / m**2 V20 TOT/SRF= 0.47000 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27136 0.00000 0.00000 -0.27136 0.00000 0.00000 0.00000 -0.27136 0.00000 0.00000 -0.27136 0.00000 0.00000 0.00000 0.54271 0.00000 0.00000 0.54271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62477 *10**21 V / m**2 V20 TOT/SRF= -2.27312 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31238 0.00000 0.00000 1.31238 0.00000 0.00000 0.00000 1.31238 0.00000 0.00000 1.31238 0.00000 0.00000 0.00000 -2.62477 0.00000 0.00000 -2.62477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.727 0.000 0.000 -509.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113616E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071650E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537835E-03 :DEN : DENSITY INTEGRALS = -8590.159134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37710 -0.69397 v5,v5c,v5x -1.07108 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201108 -3.4201108 -3.4145177 -3.4145177 -3.4127147 :EIG00006: -3.4114974 -2.0541849 -2.0434036 -2.0434036 -2.0433411 :EIG00011: -2.0433411 -2.0429801 -2.0427806 -2.0425836 -2.0423932 :EIG00016: -2.0419525 -2.0419190 -0.7355613 -0.7294023 -0.7294023 :EIG00021: -0.3698893 -0.2422709 0.1316962 0.2492943 0.2664035 :EIG00026: 0.2664035 0.3115521 0.3429905 0.3429905 0.4179388 :EIG00031: 0.4220712 0.4640145 0.4839413 0.4839413 0.5094301 :EIG00036: 0.6198022 0.6827294 0.6827294 0.7244243 0.7260544 :EIG00041: 0.8574875 0.8820284 0.8843483 0.9359997 0.9502106 :EIG00046: 0.9502106 1.1346691 1.2025899 1.2025899 1.2270316 :EIG00051: 1.2622188 1.2622188 1.4221960 1.4221960 1.4360228 :EIG00056: 1.4367625 1.4530329 1.5245875 1.5663526 1.8144593 :EIG00061: 1.8927700 1.9162118 1.9563711 1.9563711 1.9976174 :EIG00066: 1.9976174 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262835 0.298682 2.00000000 :BAN00027: 27 0.276053 0.319324 2.00000000 :BAN00028: 28 0.300439 0.350861 2.00000000 :BAN00029: 29 0.326130 0.382027 2.00000000 :BAN00030: 30 0.360441 0.420850 2.00000000 :BAN00031: 31 0.366757 0.464106 2.00000000 :BAN00032: 32 0.395005 0.473750 2.00000000 :BAN00033: 33 0.410822 0.493124 1.95021640 :BAN00034: 34 0.429192 0.503707 1.81230330 :BAN00035: 35 0.445950 0.571244 0.17831394 :BAN00036: 36 0.446563 0.629258 0.05916636 :BAN00037: 37 0.533083 0.682872 0.00000000 :BAN00038: 38 0.534456 0.714942 0.00000000 :BAN00039: 39 0.673563 0.815720 0.00000000 :BAN00040: 40 0.726054 0.865060 0.00000000 :BAN00041: 41 0.808645 0.942244 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080653 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.531059 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814200 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4636 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5830 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516393 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584776 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186630174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228938 Ry :2S 001: 2S -59.239684676 Ry :2PP001: 2P* -50.941762184 Ry :2P 001: 2P -50.024351115 Ry :3S 001: 3S -5.909088922 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.206 0.000 0.000 393.206 :1S 002: 1S -860.146516633 Ry :2S 002: 2S -108.279225779 Ry :2PP002: 2P* -96.635731438 Ry :2P 002: 2P -93.948453727 Ry :3S 002: 3S -13.036781583 Ry :3PP002: 3P* -9.125766295 Ry :3P 002: 3P -8.756736041 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955023705 Ry :2S 003: 2S -157.564086515 Ry :2PP003: 2P* -143.302533875 Ry :2P 003: 2P -138.274489706 Ry :3S 003: 3S -23.562292263 Ry :3PP003: 3P* -18.383506261 Ry :3P 003: 3P -17.612718101 Ry :3DD003: 3D* -8.525769120 Ry :3D 003: 3D -8.391265000 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942527 0.000000 14883.094007 14889.036534 :RTO002: 2 39.201280 0.000000 34991.543131 35030.744411 :RTO003: 3 135.879674 0.000000 59854.076646 59989.956321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0797622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002839 :DIS : CHARGE DISTANCE ( 0.0011690 for atom 1 spin 1) 0.0007591 :BIG check (qbig,qrms,qtot) 0.390D-03 0.592D-03 0.759D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06960 DISTAN 0.0001696 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003502 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9993 Expected 0.0128 Next 0.0051 All 0.9984 :INFO : Bounds 0.557D-01 0.200D+00 0.196D+02 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 0.999 PRED 0.013 NEXT 0.005 :INFO : DMIXM and Projections 0.557D-01 0.511D-02 :DIRP : |BROYD|= 0.719D-04 |PRATT|= 0.188D-03 ANGLE= 105.6 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.910D-03 ANGLE= 71.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.521 0.000 0.000 -116.521 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.521 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.521000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46565E+00 :EFG001: EFG = 1.51452 *10**21 V / m**2 V20 TOT/SRF= 1.31161 -0.02712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75726 0.00000 0.00000 -0.75726 0.00000 0.00000 0.00000 -0.75726 0.00000 0.00000 -0.75726 0.00000 0.00000 0.00000 1.51452 0.00000 0.00000 1.51452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54157 *10**21 V / m**2 V20 TOT/SRF= 0.46901 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27078 0.00000 0.00000 -0.27078 0.00000 0.00000 0.00000 -0.27078 0.00000 0.00000 -0.27078 0.00000 0.00000 0.00000 0.54157 0.00000 0.00000 0.54157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62472 *10**21 V / m**2 V20 TOT/SRF= -2.27307 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31236 0.00000 0.00000 1.31236 0.00000 0.00000 0.00000 1.31236 0.00000 0.00000 1.31236 0.00000 0.00000 0.00000 -2.62472 0.00000 0.00000 -2.62472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.654 0.000 0.000 -509.654 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538205E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538205E-03 :DEN : DENSITY INTEGRALS = -8590.159147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37710 -0.69397 v5,v5c,v5x -1.07107 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201108 -3.4201108 -3.4145177 -3.4145177 -3.4127123 :EIG00006: -3.4114950 -2.0541838 -2.0434029 -2.0434029 -2.0433404 :EIG00011: -2.0433404 -2.0429804 -2.0427809 -2.0425825 -2.0423921 :EIG00016: -2.0419528 -2.0419193 -0.7355610 -0.7294009 -0.7294009 :EIG00021: -0.3698895 -0.2422713 0.1316977 0.2492947 0.2664033 :EIG00026: 0.2664033 0.3115521 0.3429901 0.3429901 0.4179399 :EIG00031: 0.4220721 0.4640144 0.4839416 0.4839416 0.5094298 :EIG00036: 0.6198026 0.6827291 0.6827291 0.7244241 0.7260551 :EIG00041: 0.8574872 0.8820290 0.8843480 0.9360006 0.9502109 :EIG00046: 0.9502109 1.1346683 1.2025896 1.2025896 1.2270330 :EIG00051: 1.2622193 1.2622193 1.4221957 1.4221957 1.4360211 :EIG00056: 1.4367626 1.4530341 1.5245873 1.5663516 1.8144588 :EIG00061: 1.8927705 1.9162127 1.9563713 1.9563713 1.9976167 :EIG00066: 1.9976167 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262834 0.298681 2.00000000 :BAN00027: 27 0.276053 0.319324 2.00000000 :BAN00028: 28 0.300439 0.350862 2.00000000 :BAN00029: 29 0.326130 0.382027 2.00000000 :BAN00030: 30 0.360442 0.420850 2.00000000 :BAN00031: 31 0.366757 0.464106 2.00000000 :BAN00032: 32 0.395006 0.473751 2.00000000 :BAN00033: 33 0.410823 0.493124 1.95021624 :BAN00034: 34 0.429192 0.503707 1.81230054 :BAN00035: 35 0.445950 0.571244 0.17831629 :BAN00036: 36 0.446564 0.629258 0.05916693 :BAN00037: 37 0.533083 0.682871 0.00000000 :BAN00038: 38 0.534456 0.714942 0.00000000 :BAN00039: 39 0.673563 0.815720 0.00000000 :BAN00040: 40 0.726055 0.865061 0.00000000 :BAN00041: 41 0.808645 0.942244 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.531793 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4636 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5830 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516763 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584824 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186599681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314232535 Ry :2S 001: 2S -59.239685935 Ry :2PP001: 2P* -50.941763747 Ry :2P 001: 2P -50.024352651 Ry :3S 001: 3S -5.909088092 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.164 0.000 0.000 393.164 :1S 002: 1S -860.146514979 Ry :2S 002: 2S -108.279224428 Ry :2PP002: 2P* -96.635730029 Ry :2P 002: 2P -93.948452326 Ry :3S 002: 3S -13.036781136 Ry :3PP002: 3P* -9.125765854 Ry :3P 002: 3P -8.756735618 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955024224 Ry :2S 003: 2S -157.564087335 Ry :2PP003: 2P* -143.302534636 Ry :2P 003: 2P -138.274490476 Ry :3S 003: 3S -23.562292812 Ry :3PP003: 3P* -18.383506799 Ry :3P 003: 3P -17.612718610 Ry :3DD003: 3D* -8.525769638 Ry :3D 003: 3D -8.391265509 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942525 0.000000 14883.094163 14889.036688 :RTO002: 2 39.201280 0.000000 34991.543063 35030.744342 :RTO003: 3 135.879673 0.000000 59854.076667 59989.956340 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0797566 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133926 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005862 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002900 :DIS : CHARGE DISTANCE ( 0.0011629 for atom 1 spin 1) 0.0007576 :BIG check (qbig,qrms,qtot) 0.388D-03 0.590D-03 0.758D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06960 DISTAN 0.0001703 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003480 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9992 Expected 0.0051 Next 0.0054 All 0.9944 :INFO : Bounds 0.561D-01 0.200D+00 0.186D+02 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 3.917 RED 0.999 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.561D-01 0.536D-02 :DIRP : |BROYD|= 0.515D-05 |PRATT|= 0.190D-03 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.229D-04 |PRATT|= 0.910D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914673 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.490 0.000 0.000 -116.490 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.490 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.490000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46565E+00 :EFG001: EFG = 1.51455 *10**21 V / m**2 V20 TOT/SRF= 1.31164 -0.02712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75728 0.00000 0.00000 -0.75728 0.00000 0.00000 0.00000 -0.75728 0.00000 0.00000 -0.75728 0.00000 0.00000 0.00000 1.51455 0.00000 0.00000 1.51455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54150 *10**21 V / m**2 V20 TOT/SRF= 0.46895 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27075 0.00000 0.00000 -0.27075 0.00000 0.00000 0.00000 -0.27075 0.00000 0.00000 -0.27075 0.00000 0.00000 0.00000 0.54150 0.00000 0.00000 0.54150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62472 *10**21 V / m**2 V20 TOT/SRF= -2.27308 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31236 0.00000 0.00000 1.31236 0.00000 0.00000 0.00000 1.31236 0.00000 0.00000 1.31236 0.00000 0.00000 0.00000 -2.62472 0.00000 0.00000 -2.62472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.641 0.000 0.000 -509.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071321E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538243E-03 :DEN : DENSITY INTEGRALS = -8590.159139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37710 -0.69397 v5,v5c,v5x -1.07107 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201105 -3.4201105 -3.4145174 -3.4145174 -3.4127121 :EIG00006: -3.4114948 -2.0541843 -2.0434028 -2.0434028 -2.0433403 :EIG00011: -2.0433403 -2.0429803 -2.0427808 -2.0425824 -2.0423920 :EIG00016: -2.0419527 -2.0419193 -0.7355614 -0.7294014 -0.7294014 :EIG00021: -0.3698894 -0.2422712 0.1316978 0.2492950 0.2664035 :EIG00026: 0.2664035 0.3115525 0.3429903 0.3429903 0.4179400 :EIG00031: 0.4220723 0.4640147 0.4839418 0.4839418 0.5094302 :EIG00036: 0.6198023 0.6827291 0.6827291 0.7244241 0.7260551 :EIG00041: 0.8574874 0.8820288 0.8843482 0.9360002 0.9502107 :EIG00046: 0.9502107 1.1346682 1.2025896 1.2025896 1.2270330 :EIG00051: 1.2622193 1.2622193 1.4221957 1.4221957 1.4360211 :EIG00056: 1.4367625 1.4530342 1.5245872 1.5663518 1.8144588 :EIG00061: 1.8927706 1.9162124 1.9563713 1.9563713 1.9976167 :EIG00066: 1.9976167 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262835 0.298681 2.00000000 :BAN00027: 27 0.276053 0.319324 2.00000000 :BAN00028: 28 0.300440 0.350862 2.00000000 :BAN00029: 29 0.326130 0.382028 2.00000000 :BAN00030: 30 0.360442 0.420851 2.00000000 :BAN00031: 31 0.366758 0.464107 2.00000000 :BAN00032: 32 0.395006 0.473751 2.00000000 :BAN00033: 33 0.410823 0.493125 1.95021575 :BAN00034: 34 0.429193 0.503708 1.81230072 :BAN00035: 35 0.445950 0.571244 0.17831652 :BAN00036: 36 0.446564 0.629258 0.05916702 :BAN00037: 37 0.533083 0.682871 0.00000000 :BAN00038: 38 0.534457 0.714943 0.00000000 :BAN00039: 39 0.673563 0.815720 0.00000000 :BAN00040: 40 0.726055 0.865060 0.00000000 :BAN00041: 41 0.808645 0.942244 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2006 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.531776 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4636 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5830 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516772 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584837 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999993 :SUM : SUM OF EIGENVALUES = -83.186595547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314232392 Ry :2S 001: 2S -59.239685809 Ry :2PP001: 2P* -50.941763621 Ry :2P 001: 2P -50.024352524 Ry :3S 001: 3S -5.909087824 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.157 0.000 0.000 393.157 :1S 002: 1S -860.146514879 Ry :2S 002: 2S -108.279224322 Ry :2PP002: 2P* -96.635729924 Ry :2P 002: 2P -93.948452221 Ry :3S 002: 3S -13.036781052 Ry :3PP002: 3P* -9.125765771 Ry :3P 002: 3P -8.756735536 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955025110 Ry :2S 003: 2S -157.564088188 Ry :2PP003: 2P* -143.302535494 Ry :2P 003: 2P -138.274491333 Ry :3S 003: 3S -23.562293558 Ry :3PP003: 3P* -18.383507545 Ry :3P 003: 3P -17.612719352 Ry :3DD003: 3D* -8.525770383 Ry :3D 003: 3D -8.391266253 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942522 0.000000 14883.094171 14889.036693 :RTO002: 2 39.201278 0.000000 34991.543061 35030.744339 :RTO003: 3 135.879684 0.000000 59854.076671 59989.956354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638608 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0797521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133929 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002897 :DIS : CHARGE DISTANCE ( 0.0011596 for atom 1 spin 1) 0.0007562 :BIG check (qbig,qrms,qtot) 0.387D-03 0.588D-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 13.06959 DISTAN 0.0001701 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003473 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9983 Expected 0.0054 Next 0.0058 All 0.9980 :INFO : Bounds 0.562D-01 0.200D+00 0.172D+02 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.907 RED 0.998 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.562D-01 0.583D-02 :DIRP : |BROYD|= 0.495D-05 |PRATT|= 0.189D-03 ANGLE= 44.6 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.910D-03 ANGLE= 48.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780976 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.484 0.000 0.000 -116.484 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.484 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46565E+00 :EFG001: EFG = 1.51454 *10**21 V / m**2 V20 TOT/SRF= 1.31163 -0.02712 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75727 0.00000 0.00000 -0.75727 0.00000 0.00000 0.00000 -0.75727 0.00000 0.00000 -0.75727 0.00000 0.00000 0.00000 1.51454 0.00000 0.00000 1.51454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.54143 *10**21 V / m**2 V20 TOT/SRF= 0.46889 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27072 0.00000 0.00000 -0.27072 0.00000 0.00000 0.00000 -0.27072 0.00000 0.00000 -0.27072 0.00000 0.00000 0.00000 0.54143 0.00000 0.00000 0.54143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28076E+00 :EFG003: EFG = -2.62473 *10**21 V / m**2 V20 TOT/SRF= -2.27308 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31236 0.00000 0.00000 1.31236 0.00000 0.00000 0.00000 1.31236 0.00000 0.00000 1.31236 0.00000 0.00000 0.00000 -2.62473 0.00000 0.00000 -2.62473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.636 0.000 0.000 -509.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4071292E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538269E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538269E-03 :DEN : DENSITY INTEGRALS = -8590.159125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37710 -0.37710 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37710 -0.69397 v5,v5c,v5x -1.07107 -0.37710 -0.69397 :VZERY:v0,v0c,v0x -1.78134 -1.01758 -0.76376 v5,v5c,v5x -1.78134 -1.01758 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201106 -3.4201106 -3.4145175 -3.4145175 -3.4127121 :EIG00006: -3.4114948 -2.0541844 -2.0434029 -2.0434029 -2.0433404 :EIG00011: -2.0433404 -2.0429805 -2.0427810 -2.0425825 -2.0423920 :EIG00016: -2.0419528 -2.0419194 -0.7355615 -0.7294015 -0.7294015 :EIG00021: -0.3698894 -0.2422712 0.1316978 0.2492950 0.2664035 :EIG00026: 0.2664035 0.3115525 0.3429903 0.3429903 0.4179400 :EIG00031: 0.4220723 0.4640146 0.4839418 0.4839418 0.5094301 :EIG00036: 0.6198022 0.6827290 0.6827290 0.7244241 0.7260551 :EIG00041: 0.8574874 0.8820288 0.8843482 0.9360001 0.9502107 :EIG00046: 0.9502107 1.1346682 1.2025896 1.2025896 1.2270330 :EIG00051: 1.2622193 1.2622193 1.4221957 1.4221957 1.4360210 :EIG00056: 1.4367625 1.4530342 1.5245872 1.5663518 1.8144588 :EIG00061: 1.8927706 1.9162123 1.9563713 1.9563713 1.9976167 :EIG00066: 1.9976167 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262835 0.298681 2.00000000 :BAN00027: 27 0.276053 0.319324 2.00000000 :BAN00028: 28 0.300440 0.350862 2.00000000 :BAN00029: 29 0.326130 0.382028 2.00000000 :BAN00030: 30 0.360442 0.420851 2.00000000 :BAN00031: 31 0.366758 0.464107 2.00000000 :BAN00032: 32 0.395006 0.473751 2.00000000 :BAN00033: 33 0.410823 0.493125 1.95021563 :BAN00034: 34 0.429193 0.503708 1.81230060 :BAN00035: 35 0.445950 0.571244 0.17831670 :BAN00036: 36 0.446564 0.629258 0.05916707 :BAN00037: 37 0.533083 0.682871 0.00000000 :BAN00038: 38 0.534457 0.714942 0.00000000 :BAN00039: 39 0.673563 0.815720 0.00000000 :BAN00040: 40 0.726055 0.865060 0.00000000 :BAN00041: 41 0.808645 0.942244 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97507 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56811 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.2007 0.0286 2.1283 4.3195 0.0000 1.2688 1.2803 1.1750 2.4766 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3208 6.0657 -3.3753 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2328 0.3820 0.2679 6.1248 0.4008 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.531816 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-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 -0.2782 0.0124 -0.4636 9.9590 -2.0428 0.0003 -2.0021 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2776 1.5830 0.2692 0.0625 0.3832 0.0106 0.4027 :VZZ002: EFG INSIDE SPHERE 2 = 0.516771 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846394 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2179 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2716 0.2120 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.584835 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000005 :SUM : SUM OF EIGENVALUES = -83.186592598 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314232362 Ry :2S 001: 2S -59.239685849 Ry :2PP001: 2P* -50.941763653 Ry :2P 001: 2P -50.024352557 Ry :3S 001: 3S -5.909087852 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.155 0.000 0.000 393.155 :1S 002: 1S -860.146515052 Ry :2S 002: 2S -108.279224472 Ry :2PP002: 2P* -96.635730078 Ry :2P 002: 2P -93.948452374 Ry :3S 002: 3S -13.036781151 Ry :3PP002: 3P* -9.125765869 Ry :3P 002: 3P -8.756735633 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955025356 Ry :2S 003: 2S -157.564088428 Ry :2PP003: 2P* -143.302535735 Ry :2P 003: 2P -138.274491574 Ry :3S 003: 3S -23.562293762 Ry :3PP003: 3P* -18.383507749 Ry :3P 003: 3P -17.612719555 Ry :3DD003: 3D* -8.525770587 Ry :3D 003: 3D -8.391266456 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942522 0.000000 14883.094173 14889.036695 :RTO002: 2 39.201280 0.000000 34991.543063 35030.744343 :RTO003: 3 135.879687 0.000000 59854.076671 59989.956358 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3638627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0797565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133934 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8463403 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780976 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002895 :DIS : CHARGE DISTANCE ( 0.0011629 for atom 1 spin 1) 0.0007573 :BIG check (qbig,qrms,qtot) 0.388D-03 0.589D-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 13.06959 DISTAN 0.0001700 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003474 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.9999 Expected 0.0058 Next 0.3449 All 1.0002 :INFO : Bounds 0.562D-01 0.200D+00 0.290D+00 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 1.000 PRED 0.006 NEXT 0.345 :INFO : DMIXM and Projections 0.562D-01 0.345D+00 :DIRP : |BROYD|= 0.282D-02 |PRATT|= 0.208D-03 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.120D-01 |PRATT|= 0.914D-03 ANGLE= 46.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.481 0.000 0.000 -116.481 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.481 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46587E+00 :EFG001: EFG = 1.51591 *10**21 V / m**2 V20 TOT/SRF= 1.31282 -0.02660 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75795 0.00000 0.00000 -0.75795 0.00000 0.00000 0.00000 -0.75795 0.00000 0.00000 -0.75795 0.00000 0.00000 0.00000 1.51591 0.00000 0.00000 1.51591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25432E+00 :EFG002: EFG = 0.49481 *10**21 V / m**2 V20 TOT/SRF= 0.42852 -0.00561 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24741 0.00000 0.00000 -0.24741 0.00000 0.00000 0.00000 -0.24741 0.00000 0.00000 -0.24741 0.00000 0.00000 0.00000 0.49481 0.00000 0.00000 0.49481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28059E+00 :EFG003: EFG = -2.62555 *10**21 V / m**2 V20 TOT/SRF= -2.27379 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31277 0.00000 0.00000 1.31277 0.00000 0.00000 0.00000 1.31277 0.00000 0.00000 1.31277 0.00000 0.00000 0.00000 -2.62555 0.00000 0.00000 -2.62555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 503.053 0.000 0.000 -503.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054940E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562059E-03 :DEN : DENSITY INTEGRALS = -8590.157413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37729 -0.37729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07125 -0.37729 -0.69396 v5,v5c,v5x -1.07125 -0.37729 -0.69396 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199779 -3.4199779 -3.4143852 -3.4143852 -3.4125681 :EIG00006: -3.4113509 -2.0544095 -2.0433394 -2.0433394 -2.0432768 :EIG00011: -2.0432768 -2.0429400 -2.0427405 -2.0425120 -2.0423213 :EIG00016: -2.0419103 -2.0418768 -0.7357603 -0.7296194 -0.7296194 :EIG00021: -0.3698164 -0.2422215 0.1317448 0.2494192 0.2665072 :EIG00026: 0.2665072 0.3117366 0.3430819 0.3430819 0.4180198 :EIG00031: 0.4221902 0.4641540 0.4840504 0.4840504 0.5095936 :EIG00036: 0.6196646 0.6827385 0.6827385 0.7244276 0.7260957 :EIG00041: 0.8575589 0.8819341 0.8844262 0.9358149 0.9501408 :EIG00046: 0.9501408 1.1346452 1.2026084 1.2026084 1.2270166 :EIG00051: 1.2622369 1.2622369 1.4221931 1.4221931 1.4360108 :EIG00056: 1.4367570 1.4530816 1.5245836 1.5664235 1.8144684 :EIG00061: 1.8928076 1.9160675 1.9563707 1.9563707 1.9976222 :EIG00066: 1.9976222 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262936 0.298728 2.00000000 :BAN00027: 27 0.276137 0.319400 2.00000000 :BAN00028: 28 0.300545 0.351014 2.00000000 :BAN00029: 29 0.326212 0.382190 2.00000000 :BAN00030: 30 0.360561 0.420974 2.00000000 :BAN00031: 31 0.366892 0.464246 2.00000000 :BAN00032: 32 0.395110 0.473759 2.00000000 :BAN00033: 33 0.410951 0.493239 1.95000611 :BAN00034: 34 0.429295 0.503768 1.81230670 :BAN00035: 35 0.446033 0.571294 0.17845465 :BAN00036: 36 0.446693 0.629134 0.05924408 :BAN00037: 37 0.533225 0.682880 0.00000000 :BAN00038: 38 0.534596 0.714995 0.00000000 :BAN00039: 39 0.673614 0.815687 0.00000000 :BAN00040: 40 0.726096 0.865023 0.00000000 :BAN00041: 41 0.808629 0.942163 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079524 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1997 0.0286 2.1283 4.3194 0.0000 1.2685 1.2801 1.1749 2.4761 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2329 0.3820 0.2680 6.1238 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.539531 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0215 0.0110 0.5283 1.0673 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2781 0.0124 -0.4640 9.9590 -2.0427 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2778 1.5832 0.2693 0.0625 0.3834 0.0106 0.4028 :VZZ002: EFG INSIDE SPHERE 2 = 0.518348 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846831 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2717 0.2123 0.3382 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.587690 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.182754702 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5775482859 = 26.223880352 sum_i Sigma_oo(i)*n(i)/2= 82.2331497989 *n/2= 82.2242699647 :EORB -0.683055548028 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314175337 Ry :2S 001: 2S -59.239629557 Ry :2PP001: 2P* -50.941708473 Ry :2P 001: 2P -50.024297257 Ry :3S 001: 3S -5.908956732 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 389.439 0.000 0.000 389.439 :1S 002: 1S -860.146416741 Ry :2S 002: 2S -108.279136162 Ry :2PP002: 2P* -96.635639917 Ry :2P 002: 2P -93.948362455 Ry :3S 002: 3S -13.036722475 Ry :3PP002: 3P* -9.125707580 Ry :3P 002: 3P -8.756677979 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955416850 Ry :2S 003: 2S -157.564464228 Ry :2PP003: 2P* -143.302914243 Ry :2P 003: 2P -138.274869591 Ry :3S 003: 3S -23.562621528 Ry :3PP003: 3P* -18.383835648 Ry :3P 003: 3P -17.613045797 Ry :3DD003: 3D* -8.526098313 Ry :3D 003: 3D -8.391593616 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941243 0.000000 14883.097163 14889.038406 :RTO002: 2 39.200948 0.000000 34991.541482 35030.742430 :RTO003: 3 135.884485 0.000000 59854.079225 59989.963710 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136128 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467765 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003724 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003838 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001955 :DIS : CHARGE DISTANCE ( 0.0003838 for atom 2 spin 1) 0.0003416 :BIG check (qbig,qrms,qtot) 0.128D-03 0.247D-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 13.06974 DISTAN 0.0001147 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001153 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.5316 Expected 0.3449 Next 0.9724 All 0.3552 :INFO : Bounds 0.112D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.532 PRED 0.345 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.243D-03 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.593D-03 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 113.614 0.000 0.000 -113.614 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -113.614 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -113.614000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46588E+00 :EFG001: EFG = 1.51262 *10**21 V / m**2 V20 TOT/SRF= 1.30997 -0.02658 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75631 0.00000 0.00000 -0.75631 0.00000 0.00000 0.00000 -0.75631 0.00000 0.00000 -0.75631 0.00000 0.00000 0.00000 1.51262 0.00000 0.00000 1.51262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25431E+00 :EFG002: EFG = 0.49243 *10**21 V / m**2 V20 TOT/SRF= 0.42646 -0.00561 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24621 0.00000 0.00000 -0.24621 0.00000 0.00000 0.00000 -0.24621 0.00000 0.00000 -0.24621 0.00000 0.00000 0.00000 0.49243 0.00000 0.00000 0.49243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28060E+00 :EFG003: EFG = -2.62706 *10**21 V / m**2 V20 TOT/SRF= -2.27510 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31353 0.00000 0.00000 1.31353 0.00000 0.00000 0.00000 1.31353 0.00000 0.00000 1.31353 0.00000 0.00000 0.00000 -2.62706 0.00000 0.00000 -2.62706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 503.861 0.000 0.000 -503.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9561438E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9561438E-03 :DEN : DENSITY INTEGRALS = -8590.157246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37729 -0.37729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07124 -0.37729 -0.69395 v5,v5c,v5x -1.07124 -0.37729 -0.69395 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199501 -3.4199501 -3.4143573 -3.4143573 -3.4125288 :EIG00006: -3.4113115 -2.0543996 -2.0433782 -2.0433782 -2.0433157 :EIG00011: -2.0433157 -2.0429792 -2.0427797 -2.0425509 -2.0423602 :EIG00016: -2.0419494 -2.0419159 -0.7357523 -0.7296114 -0.7296114 :EIG00021: -0.3698269 -0.2422350 0.1317460 0.2494274 0.2665190 :EIG00026: 0.2665190 0.3117578 0.3430851 0.3430851 0.4180425 :EIG00031: 0.4222175 0.4641761 0.4840688 0.4840688 0.5096196 :EIG00036: 0.6196646 0.6827434 0.6827434 0.7244224 0.7260923 :EIG00041: 0.8575633 0.8819369 0.8844350 0.9358177 0.9501438 :EIG00046: 0.9501438 1.1346479 1.2026067 1.2026067 1.2270165 :EIG00051: 1.2622343 1.2622343 1.4221961 1.4221961 1.4360045 :EIG00056: 1.4367555 1.4530787 1.5245859 1.5664261 1.8144679 :EIG00061: 1.8928098 1.9160711 1.9563708 1.9563708 1.9976237 :EIG00066: 1.9976237 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262948 0.298729 2.00000000 :BAN00027: 27 0.276145 0.319400 2.00000000 :BAN00028: 28 0.300555 0.351033 2.00000000 :BAN00029: 29 0.326216 0.382213 2.00000000 :BAN00030: 30 0.360580 0.421001 2.00000000 :BAN00031: 31 0.366914 0.464268 2.00000000 :BAN00032: 32 0.395129 0.473763 2.00000000 :BAN00033: 33 0.410976 0.493256 1.94997773 :BAN00034: 34 0.429318 0.503784 1.81227806 :BAN00035: 35 0.446044 0.571305 0.17845516 :BAN00036: 36 0.446719 0.629136 0.05927306 :BAN00037: 37 0.533250 0.682885 0.00000000 :BAN00038: 38 0.534621 0.714994 0.00000000 :BAN00039: 39 0.673619 0.815691 0.00000000 :BAN00040: 40 0.726092 0.865026 0.00000000 :BAN00041: 41 0.808631 0.942164 0.00000000 Energy to separate low and high energystates: 0.08175 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97519 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.2000 0.0286 2.1282 4.3195 0.0000 1.2650 1.2791 1.1716 2.4843 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2681 6.1242 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.420163 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814230 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595410.0215 0.0110 0.5283 1.0671 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2781 0.0124 -0.4640 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5830 0.2691 0.0625 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.509269 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846781 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2123 0.3380 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.583335 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183181864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314142874 Ry :2S 001: 2S -59.239593348 Ry :2PP001: 2P* -50.941672643 Ry :2P 001: 2P -50.024261395 Ry :3S 001: 3S -5.908924030 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 389.958 0.000 0.000 389.958 :1S 002: 1S -860.146473931 Ry :2S 002: 2S -108.279188137 Ry :2PP002: 2P* -96.635692781 Ry :2P 002: 2P -93.948415200 Ry :3S 002: 3S -13.036763032 Ry :3PP002: 3P* -9.125747934 Ry :3P 002: 3P -8.756718083 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955374718 Ry :2S 003: 2S -157.564427237 Ry :2PP003: 2P* -143.302876258 Ry :2P 003: 2P -138.274831776 Ry :3S 003: 3S -23.562596949 Ry :3PP003: 3P* -18.383810946 Ry :3P 003: 3P -17.613021409 Ry :3DD003: 3D* -8.526073403 Ry :3D 003: 3D -8.391568816 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941355 0.000000 14883.097057 14889.038412 :RTO002: 2 39.200829 0.000000 34991.541929 35030.742757 :RTO003: 3 135.882876 0.000000 59854.078633 59989.961508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134203 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001765 :DIS : CHARGE DISTANCE ( 0.0006057 for atom 1 spin 1) 0.0004884 :BIG check (qbig,qrms,qtot) 0.202D-03 0.363D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06968 DISTAN 0.0002063 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004701 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 3.1518 Expected 0.9724 Next 0.2541 All 3.7891 :INFO : Bounds 0.514D-01 0.200D+00 0.394D+00 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 3.152 PRED 0.972 NEXT 0.254 :INFO : DMIXM and Projections 0.514D-01 0.254D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.220D-03 ANGLE= 132.2 DEGREES :DIRB : |BROYD|= 0.554D-03 |PRATT|= 0.112D-02 ANGLE= 138.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140368 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 113.903 0.000 0.000 -113.903 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -113.903 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -113.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46589E+00 :EFG001: EFG = 1.51467 *10**21 V / m**2 V20 TOT/SRF= 1.31174 -0.02656 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75733 0.00000 0.00000 -0.75733 0.00000 0.00000 0.00000 -0.75733 0.00000 0.00000 -0.75733 0.00000 0.00000 0.00000 1.51467 0.00000 0.00000 1.51467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25432E+00 :EFG002: EFG = 0.48986 *10**21 V / m**2 V20 TOT/SRF= 0.42423 -0.00563 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24493 0.00000 0.00000 -0.24493 0.00000 0.00000 0.00000 -0.24493 0.00000 0.00000 -0.24493 0.00000 0.00000 0.00000 0.48986 0.00000 0.00000 0.48986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.62617 *10**21 V / m**2 V20 TOT/SRF= -2.27433 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31308 0.00000 0.00000 1.31308 0.00000 0.00000 0.00000 1.31308 0.00000 0.00000 1.31308 0.00000 0.00000 0.00000 -2.62617 0.00000 0.00000 -2.62617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 502.908 0.000 0.000 -502.908 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053435E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9563620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9563620E-03 :DEN : DENSITY INTEGRALS = -8590.157145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37730 -0.37730 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07126 -0.37730 -0.69395 v5,v5c,v5x -1.07126 -0.37730 -0.69395 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199586 -3.4199586 -3.4143659 -3.4143659 -3.4125437 :EIG00006: -3.4113264 -2.0544190 -2.0433518 -2.0433518 -2.0432892 :EIG00011: -2.0432892 -2.0429545 -2.0427550 -2.0425238 -2.0423331 :EIG00016: -2.0419246 -2.0418911 -0.7357694 -0.7296292 -0.7296292 :EIG00021: -0.3698161 -0.2422241 0.1317488 0.2494306 0.2665181 :EIG00026: 0.2665181 0.3117571 0.3430886 0.3430886 0.4180338 :EIG00031: 0.4222083 0.4641715 0.4840643 0.4840643 0.5096145 :EIG00036: 0.6196562 0.6827406 0.6827406 0.7244256 0.7260970 :EIG00041: 0.8575650 0.8819295 0.8844345 0.9358048 0.9501379 :EIG00046: 0.9501379 1.1346445 1.2026088 1.2026088 1.2270161 :EIG00051: 1.2622374 1.2622374 1.4221942 1.4221942 1.4360071 :EIG00056: 1.4367561 1.4530836 1.5245844 1.5664289 1.8144685 :EIG00061: 1.8928110 1.9160603 1.9563711 1.9563711 1.9976230 :EIG00066: 1.9976230 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262947 0.298731 2.00000000 :BAN00027: 27 0.276145 0.319405 2.00000000 :BAN00028: 28 0.300555 0.351031 2.00000000 :BAN00029: 29 0.326219 0.382210 2.00000000 :BAN00030: 30 0.360576 0.420993 2.00000000 :BAN00031: 31 0.366909 0.464264 2.00000000 :BAN00032: 32 0.395124 0.473761 2.00000000 :BAN00033: 33 0.410969 0.493253 1.94998099 :BAN00034: 34 0.429311 0.503778 1.81229533 :BAN00035: 35 0.446043 0.571302 0.17846383 :BAN00036: 36 0.446711 0.629127 0.05925985 :BAN00037: 37 0.533244 0.682882 0.00000000 :BAN00038: 38 0.534615 0.714998 0.00000000 :BAN00039: 39 0.673619 0.815686 0.00000000 :BAN00040: 40 0.726097 0.865022 0.00000000 :BAN00041: 41 0.808629 0.942158 0.00000000 Energy to separate low and high energystates: 0.08175 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97518 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079974 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.2001 0.0286 2.1282 4.3194 0.0000 1.2650 1.2791 1.1716 2.4844 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2681 6.1243 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.418093 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5282 1.0671 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2781 0.0124 -0.4640 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5830 0.2691 0.0625 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.509964 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2123 0.3380 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.583487 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.182922641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314160915 Ry :2S 001: 2S -59.239613110 Ry :2PP001: 2P* -50.941692335 Ry :2P 001: 2P -50.024281090 Ry :3S 001: 3S -5.908935698 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 389.371 0.000 0.000 389.371 :1S 002: 1S -860.146434900 Ry :2S 002: 2S -108.279152870 Ry :2PP002: 2P* -96.635656874 Ry :2P 002: 2P -93.948379378 Ry :3S 002: 3S -13.036736072 Ry :3PP002: 3P* -9.125721115 Ry :3P 002: 3P -8.756691444 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955424439 Ry :2S 003: 2S -157.564472905 Ry :2PP003: 2P* -143.302922693 Ry :2P 003: 2P -138.274878077 Ry :3S 003: 3S -23.562631872 Ry :3PP003: 3P* -18.383845953 Ry :3P 003: 3P -17.613056113 Ry :3DD003: 3D* -8.526108534 Ry :3D 003: 3D -8.391603842 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941328 0.000000 14883.097354 14889.038683 :RTO002: 2 39.200458 0.000000 34991.541547 35030.742005 :RTO003: 3 135.883271 0.000000 59854.079192 59989.962463 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140368 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006884 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001987 :DIS : CHARGE DISTANCE ( 0.0006884 for atom 1 spin 1) 0.0005513 :BIG check (qbig,qrms,qtot) 0.229D-03 0.410D-03 0.551D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06976 DISTAN 0.0002192 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004862 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0486 Expected 0.2541 Next 0.1380 All 1.0354 :INFO : Bounds 0.497D-01 0.200D+00 0.725D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.107 RED 1.049 PRED 0.254 NEXT 0.138 :INFO : DMIXM and Projections 0.497D-01 0.138D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.227D-03 ANGLE= 43.6 DEGREES :DIRB : |BROYD|= 0.260D-02 |PRATT|= 0.112D-02 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912906 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 113.537 0.000 0.000 -113.537 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -113.537 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -113.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.50695 *10**21 V / m**2 V20 TOT/SRF= 1.30506 -0.02668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75347 0.00000 0.00000 -0.75347 0.00000 0.00000 0.00000 -0.75347 0.00000 0.00000 -0.75347 0.00000 0.00000 0.00000 1.50695 0.00000 0.00000 1.50695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25429E+00 :EFG002: EFG = 0.50209 *10**21 V / m**2 V20 TOT/SRF= 0.43483 -0.00551 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25105 0.00000 0.00000 -0.25105 0.00000 0.00000 0.00000 -0.25105 0.00000 0.00000 -0.25105 0.00000 0.00000 0.00000 0.50209 0.00000 0.00000 0.50209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.62934 *10**21 V / m**2 V20 TOT/SRF= -2.27708 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31467 0.00000 0.00000 1.31467 0.00000 0.00000 0.00000 1.31467 0.00000 0.00000 1.31467 0.00000 0.00000 0.00000 -2.62934 0.00000 0.00000 -2.62934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 506.598 0.000 0.000 -506.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4115976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058265E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058265E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9554309E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9554309E-03 :DEN : DENSITY INTEGRALS = -8590.157175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37725 -0.69396 v5,v5c,v5x -1.07121 -0.37725 -0.69396 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199463 -3.4199463 -3.4143533 -3.4143533 -3.4125085 :EIG00006: -3.4112911 -2.0543414 -2.0434429 -2.0434429 -2.0433803 :EIG00011: -2.0433803 -2.0430378 -2.0428383 -2.0426177 -2.0424271 :EIG00016: -2.0420083 -2.0419748 -0.7357006 -0.7295576 -0.7295576 :EIG00021: -0.3698563 -0.2422632 0.1317350 0.2494089 0.2665125 :EIG00026: 0.2665125 0.3117425 0.3430701 0.3430701 0.4180541 :EIG00031: 0.4222278 0.4641712 0.4840692 0.4840692 0.5096139 :EIG00036: 0.6196916 0.6827475 0.6827475 0.7244147 0.7260769 :EIG00041: 0.8575530 0.8819590 0.8844304 0.9358579 0.9501612 :EIG00046: 0.9501612 1.1346576 1.2026002 1.2026002 1.2270171 :EIG00051: 1.2622251 1.2622251 1.4222002 1.4222002 1.4359999 :EIG00056: 1.4367540 1.4530633 1.5245889 1.5664141 1.8144665 :EIG00061: 1.8928046 1.9161038 1.9563693 1.9563693 1.9976247 :EIG00066: 1.9976247 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262941 0.298720 2.00000000 :BAN00027: 27 0.276138 0.319385 2.00000000 :BAN00028: 28 0.300544 0.351023 2.00000000 :BAN00029: 29 0.326203 0.382206 2.00000000 :BAN00030: 30 0.360579 0.421010 2.00000000 :BAN00031: 31 0.366912 0.464263 2.00000000 :BAN00032: 32 0.395130 0.473765 2.00000000 :BAN00033: 33 0.410981 0.493255 1.94999592 :BAN00034: 34 0.429326 0.503790 1.81225885 :BAN00035: 35 0.446039 0.571307 0.17844277 :BAN00036: 36 0.446725 0.629162 0.05930246 :BAN00037: 37 0.533249 0.682890 0.00000000 :BAN00038: 38 0.534620 0.714978 0.00000000 :BAN00039: 39 0.673616 0.815702 0.00000000 :BAN00040: 40 0.726077 0.865036 0.00000000 :BAN00041: 41 0.808636 0.942182 0.00000000 Energy to separate low and high energystates: 0.08173 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97519 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.2000 0.0286 2.1282 4.3195 0.0000 1.2649 1.2792 1.1717 2.4842 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1241 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.425241 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595410.0215 0.0110 0.5283 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5830 0.2691 0.0625 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.507525 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846714 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2122 0.3379 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.582824 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184167672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314121633 Ry :2S 001: 2S -59.239565966 Ry :2PP001: 2P* -50.941645738 Ry :2P 001: 2P -50.024234454 Ry :3S 001: 3S -5.908912497 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.631 0.000 0.000 391.631 :1S 002: 1S -860.146568730 Ry :2S 002: 2S -108.279273705 Ry :2PP002: 2P* -96.635779905 Ry :2P 002: 2P -93.948502118 Ry :3S 002: 3S -13.036828401 Ry :3PP002: 3P* -9.125812962 Ry :3P 002: 3P -8.756782673 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955234384 Ry :2S 003: 2S -157.564297089 Ry :2PP003: 2P* -143.302744206 Ry :2P 003: 2P -138.274700056 Ry :3S 003: 3S -23.562494963 Ry :3PP003: 3P* -18.383708766 Ry :3P 003: 3P -17.612920058 Ry :3DD003: 3D* -8.525970963 Ry :3D 003: 3D -8.391466663 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941488 0.000000 14883.096279 14889.037767 :RTO002: 2 39.201682 0.000000 34991.542925 35030.744607 :RTO003: 3 135.881640 0.000000 59854.077132 59989.958772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0789646 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139507 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005144 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001289 :DIS : CHARGE DISTANCE ( 0.0005144 for atom 1 spin 1) 0.0003926 :BIG check (qbig,qrms,qtot) 0.171D-03 0.295D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06946 DISTAN 0.0001745 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004279 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.8391 Expected 0.1380 Next 0.0947 All 0.8768 :INFO : Bounds 0.566D-01 0.200D+00 0.106D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.140 RED 0.839 PRED 0.138 NEXT 0.095 :INFO : DMIXM and Projections 0.566D-01 0.947D-01 :DIRP : |BROYD|= 0.684D-03 |PRATT|= 0.207D-03 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.145D-02 |PRATT|= 0.113D-02 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688934 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466939 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 114.967 0.000 0.000 -114.967 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -114.967 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -114.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49901 *10**21 V / m**2 V20 TOT/SRF= 1.29818 -0.02670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74951 0.00000 0.00000 -0.74951 0.00000 0.00000 0.00000 -0.74951 0.00000 0.00000 -0.74951 0.00000 0.00000 0.00000 1.49901 0.00000 0.00000 1.49901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25428E+00 :EFG002: EFG = 0.50661 *10**21 V / m**2 V20 TOT/SRF= 0.43874 -0.00544 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25331 0.00000 0.00000 -0.25331 0.00000 0.00000 0.00000 -0.25331 0.00000 0.00000 -0.25331 0.00000 0.00000 0.00000 0.50661 0.00000 0.00000 0.50661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63227 *10**21 V / m**2 V20 TOT/SRF= -2.27961 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31613 0.00000 0.00000 1.31613 0.00000 0.00000 0.00000 1.31613 0.00000 0.00000 1.31613 0.00000 0.00000 0.00000 -2.63227 0.00000 0.00000 -2.63227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.309 0.000 0.000 -508.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118239E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118239E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549351E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549351E-03 :DEN : DENSITY INTEGRALS = -8590.155276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37726 -0.69395 v5,v5c,v5x -1.07121 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199587 -3.4199587 -3.4143657 -3.4143657 -3.4124955 :EIG00006: -3.4112781 -2.0543305 -2.0434793 -2.0434793 -2.0434168 :EIG00011: -2.0434168 -2.0430699 -2.0428704 -2.0426558 -2.0424653 :EIG00016: -2.0420405 -2.0420070 -0.7356887 -0.7295503 -0.7295503 :EIG00021: -0.3698684 -0.2422772 0.1317271 0.2493976 0.2665127 :EIG00026: 0.2665127 0.3117321 0.3430660 0.3430660 0.4180594 :EIG00031: 0.4222359 0.4641574 0.4840714 0.4840714 0.5096003 :EIG00036: 0.6196900 0.6827445 0.6827445 0.7244095 0.7260636 :EIG00041: 0.8575460 0.8819595 0.8844340 0.9358599 0.9501625 :EIG00046: 0.9501625 1.1346639 1.2025967 1.2025967 1.2270095 :EIG00051: 1.2622174 1.2622174 1.4222009 1.4222009 1.4359994 :EIG00056: 1.4367495 1.4530542 1.5245873 1.5664093 1.8144688 :EIG00061: 1.8928045 1.9161046 1.9563651 1.9563651 1.9976259 :EIG00066: 1.9976259 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262942 0.298715 2.00000000 :BAN00027: 27 0.276138 0.319381 2.00000000 :BAN00028: 28 0.300538 0.351020 2.00000000 :BAN00029: 29 0.326197 0.382201 2.00000000 :BAN00030: 30 0.360580 0.421017 2.00000000 :BAN00031: 31 0.366914 0.464250 2.00000000 :BAN00032: 32 0.395129 0.473760 2.00000000 :BAN00033: 33 0.410983 0.493256 1.94999474 :BAN00034: 34 0.429329 0.503792 1.81222696 :BAN00035: 35 0.446030 0.571302 0.17845336 :BAN00036: 36 0.446728 0.629161 0.05932494 :BAN00037: 37 0.533244 0.682887 0.00000000 :BAN00038: 38 0.534615 0.714964 0.00000000 :BAN00039: 39 0.673611 0.815703 0.00000000 :BAN00040: 40 0.726064 0.865032 0.00000000 :BAN00041: 41 0.808633 0.942182 0.00000000 Energy to separate low and high energystates: 0.08173 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97519 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1999 0.0286 2.1282 4.3195 0.0000 1.2649 1.2793 1.1717 2.4841 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1241 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.433648 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0215 0.0110 0.5283 1.0672 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5831 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.506307 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846703 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3379 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.582866 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184978063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314170328 Ry :2S 001: 2S -59.239600801 Ry :2PP001: 2P* -50.941682745 Ry :2P 001: 2P -50.024271261 Ry :3S 001: 3S -5.908917322 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.756 0.000 0.000 392.756 :1S 002: 1S -860.146616225 Ry :2S 002: 2S -108.279316442 Ry :2PP002: 2P* -96.635823315 Ry :2P 002: 2P -93.948545441 Ry :3S 002: 3S -13.036864834 Ry :3PP002: 3P* -9.125849243 Ry :3P 002: 3P -8.756818809 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955178584 Ry :2S 003: 2S -157.564245737 Ry :2PP003: 2P* -143.302692025 Ry :2P 003: 2P -138.274648025 Ry :3S 003: 3S -23.562458697 Ry :3PP003: 3P* -18.383672421 Ry :3P 003: 3P -17.612884202 Ry :3DD003: 3D* -8.525934508 Ry :3D 003: 3D -8.391430375 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941383 0.000000 14883.096497 14889.037880 :RTO002: 2 39.202146 0.000000 34991.543488 35030.745634 :RTO003: 3 135.881253 0.000000 59854.076178 59989.957431 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0789278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688934 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466939 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000939 :DIS : CHARGE DISTANCE ( 0.0004448 for atom 1 spin 1) 0.0003255 :BIG check (qbig,qrms,qtot) 0.148D-03 0.247D-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 13.06925 DISTAN 0.0001543 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003987 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.9084 Expected 0.0947 Next 0.0800 All 0.9302 :INFO : Bounds 0.609D-01 0.200D+00 0.125D+01 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 0.908 PRED 0.095 NEXT 0.080 :INFO : DMIXM and Projections 0.609D-01 0.800D-01 :DIRP : |BROYD|= 0.467D-03 |PRATT|= 0.199D-03 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.113D-02 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138717 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466858 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912865 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.553 0.000 0.000 -115.553 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.553 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.553000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.49327 *10**21 V / m**2 V20 TOT/SRF= 1.29321 -0.02671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74663 0.00000 0.00000 -0.74663 0.00000 0.00000 0.00000 -0.74663 0.00000 0.00000 -0.74663 0.00000 0.00000 0.00000 1.49327 0.00000 0.00000 1.49327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.50918 *10**21 V / m**2 V20 TOT/SRF= 0.44096 -0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25459 0.00000 0.00000 -0.25459 0.00000 0.00000 0.00000 -0.25459 0.00000 0.00000 -0.25459 0.00000 0.00000 0.00000 0.50918 0.00000 0.00000 0.50918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63433 *10**21 V / m**2 V20 TOT/SRF= -2.28140 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31717 0.00000 0.00000 1.31717 0.00000 0.00000 0.00000 1.31717 0.00000 0.00000 1.31717 0.00000 0.00000 0.00000 -2.63433 0.00000 0.00000 -2.63433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.361 0.000 0.000 -509.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4119817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9545926E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9545926E-03 :DEN : DENSITY INTEGRALS = -8590.154084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37726 -0.69395 v5,v5c,v5x -1.07121 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199671 -3.4199671 -3.4143742 -3.4143742 -3.4124853 :EIG00006: -3.4112679 -2.0543278 -2.0434986 -2.0434986 -2.0434361 :EIG00011: -2.0434361 -2.0430865 -2.0428870 -2.0426762 -2.0424858 :EIG00016: -2.0420571 -2.0420237 -0.7356847 -0.7295499 -0.7295499 :EIG00021: -0.3698745 -0.2422847 0.1317225 0.2493912 0.2665145 :EIG00026: 0.2665145 0.3117260 0.3430651 0.3430651 0.4180635 :EIG00031: 0.4222424 0.4641485 0.4840741 0.4840741 0.5095913 :EIG00036: 0.6196862 0.6827430 0.6827430 0.7244063 0.7260555 :EIG00041: 0.8575422 0.8819579 0.8844377 0.9358579 0.9501618 :EIG00046: 0.9501618 1.1346681 1.2025948 1.2025948 1.2270040 :EIG00051: 1.2622126 1.2622126 1.4222013 1.4222013 1.4359996 :EIG00056: 1.4367463 1.4530490 1.5245858 1.5664071 1.8144708 :EIG00061: 1.8928049 1.9161021 1.9563620 1.9563620 1.9976268 :EIG00066: 1.9976268 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262944 0.298713 2.00000000 :BAN00027: 27 0.276139 0.319380 2.00000000 :BAN00028: 28 0.300535 0.351019 2.00000000 :BAN00029: 29 0.326195 0.382198 2.00000000 :BAN00030: 30 0.360582 0.421023 2.00000000 :BAN00031: 31 0.366917 0.464241 2.00000000 :BAN00032: 32 0.395129 0.473756 2.00000000 :BAN00033: 33 0.410985 0.493259 1.94999229 :BAN00034: 34 0.429331 0.503794 1.81220384 :BAN00035: 35 0.446024 0.571299 0.17846322 :BAN00036: 36 0.446731 0.629157 0.05934065 :BAN00037: 37 0.533241 0.682885 0.00000000 :BAN00038: 38 0.534611 0.714955 0.00000000 :BAN00039: 39 0.673608 0.815703 0.00000000 :BAN00040: 40 0.726056 0.865028 0.00000000 :BAN00041: 41 0.808631 0.942181 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97519 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1999 0.0286 2.1282 4.3195 0.0000 1.2648 1.2793 1.1717 2.4840 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1241 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.439870 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0215 0.0110 0.5283 1.0672 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5831 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.505507 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846703 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3379 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.582911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185415105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314205536 Ry :2S 001: 2S -59.239626463 Ry :2PP001: 2P* -50.941709935 Ry :2P 001: 2P -50.024298310 Ry :3S 001: 3S -5.908920300 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.458 0.000 0.000 393.458 :1S 002: 1S -860.146639152 Ry :2S 002: 2S -108.279337094 Ry :2PP002: 2P* -96.635844241 Ry :2P 002: 2P -93.948566332 Ry :3S 002: 3S -13.036883983 Ry :3PP002: 3P* -9.125868329 Ry :3P 002: 3P -8.756837855 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955152097 Ry :2S 003: 2S -157.564221023 Ry :2PP003: 2P* -143.302666994 Ry :2P 003: 2P -138.274623055 Ry :3S 003: 3S -23.562441359 Ry :3PP003: 3P* -18.383655065 Ry :3P 003: 3P -17.612867113 Ry :3DD003: 3D* -8.525917143 Ry :3D 003: 3D -8.391413099 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941296 0.000000 14883.096677 14889.037973 :RTO002: 2 39.202400 0.000000 34991.543783 35030.746183 :RTO003: 3 135.881087 0.000000 59854.075648 59989.956735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648722 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135900 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138717 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466858 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0004047 for atom 1 spin 1) 0.0002853 :BIG check (qbig,qrms,qtot) 0.135D-03 0.219D-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 13.06913 DISTAN 0.0001446 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003776 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 0.9422 Expected 0.0800 Next 0.0824 All 0.9468 :INFO : Bounds 0.643D-01 0.200D+00 0.121D+01 0.643D-01 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 0.942 PRED 0.080 NEXT 0.082 :INFO : DMIXM and Projections 0.643D-01 0.824D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.199D-03 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.113D-02 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138714 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912858 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.903 0.000 0.000 -115.903 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.903 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.49167 *10**21 V / m**2 V20 TOT/SRF= 1.29182 -0.02671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74583 0.00000 0.00000 -0.74583 0.00000 0.00000 0.00000 -0.74583 0.00000 0.00000 -0.74583 0.00000 0.00000 0.00000 1.49167 0.00000 0.00000 1.49167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.50905 *10**21 V / m**2 V20 TOT/SRF= 0.44085 -0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25452 0.00000 0.00000 -0.25452 0.00000 0.00000 0.00000 -0.25452 0.00000 0.00000 -0.25452 0.00000 0.00000 0.00000 0.50905 0.00000 0.00000 0.50905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63476 *10**21 V / m**2 V20 TOT/SRF= -2.28177 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31738 0.00000 0.00000 1.31738 0.00000 0.00000 0.00000 1.31738 0.00000 0.00000 1.31738 0.00000 0.00000 0.00000 -2.63476 0.00000 0.00000 -2.63476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.426 0.000 0.000 -509.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9544790E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9544790E-03 :DEN : DENSITY INTEGRALS = -8590.154369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37727 -0.69395 v5,v5c,v5x -1.07121 -0.37727 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199669 -3.4199669 -3.4143740 -3.4143740 -3.4124794 :EIG00006: -3.4112620 -2.0543309 -2.0434934 -2.0434934 -2.0434308 :EIG00011: -2.0434308 -2.0430810 -2.0428815 -2.0426711 -2.0424806 :EIG00016: -2.0420516 -2.0420182 -0.7356872 -0.7295529 -0.7295529 :EIG00021: -0.3698731 -0.2422832 0.1317227 0.2493915 0.2665174 :EIG00026: 0.2665174 0.3117260 0.3430674 0.3430674 0.4180663 :EIG00031: 0.4222461 0.4641484 0.4840768 0.4840768 0.5095908 :EIG00036: 0.6196838 0.6827448 0.6827448 0.7244065 0.7260559 :EIG00041: 0.8575427 0.8819565 0.8844397 0.9358557 0.9501605 :EIG00046: 0.9501605 1.1346692 1.2025952 1.2025952 1.2270033 :EIG00051: 1.2622128 1.2622128 1.4222016 1.4222016 1.4360007 :EIG00056: 1.4367456 1.4530493 1.5245852 1.5664080 1.8144716 :EIG00061: 1.8928053 1.9160997 1.9563614 1.9563614 1.9976274 :EIG00066: 1.9976274 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262946 0.298715 2.00000000 :BAN00027: 27 0.276141 0.319382 2.00000000 :BAN00028: 28 0.300536 0.351021 2.00000000 :BAN00029: 29 0.326196 0.382199 2.00000000 :BAN00030: 30 0.360584 0.421027 2.00000000 :BAN00031: 31 0.366920 0.464241 2.00000000 :BAN00032: 32 0.395132 0.473756 2.00000000 :BAN00033: 33 0.410988 0.493261 1.94999111 :BAN00034: 34 0.429334 0.503796 1.81219656 :BAN00035: 35 0.446024 0.571300 0.17846725 :BAN00036: 36 0.446734 0.629155 0.05934508 :BAN00037: 37 0.533242 0.682887 0.00000000 :BAN00038: 38 0.534613 0.714955 0.00000000 :BAN00039: 39 0.673610 0.815703 0.00000000 :BAN00040: 40 0.726056 0.865026 0.00000000 :BAN00041: 41 0.808631 0.942180 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97519 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1999 0.0286 2.1282 4.3195 0.0000 1.2648 1.2793 1.1718 2.4840 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1241 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.441842 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0215 0.0110 0.5283 1.0672 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5831 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.505376 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846711 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3379 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.582865 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185258776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314206553 Ry :2S 001: 2S -59.239626804 Ry :2PP001: 2P* -50.941710392 Ry :2P 001: 2P -50.024298756 Ry :3S 001: 3S -5.908918290 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.506 0.000 0.000 393.506 :1S 002: 1S -860.146628048 Ry :2S 002: 2S -108.279327194 Ry :2PP002: 2P* -96.635834086 Ry :2P 002: 2P -93.948556211 Ry :3S 002: 3S -13.036878270 Ry :3PP002: 3P* -9.125862675 Ry :3P 002: 3P -8.756832288 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955161997 Ry :2S 003: 2S -157.564228976 Ry :2PP003: 2P* -143.302675351 Ry :2P 003: 2P -138.274631345 Ry :3S 003: 3S -23.562445342 Ry :3PP003: 3P* -18.383659116 Ry :3P 003: 3P -17.612871098 Ry :3DD003: 3D* -8.525921341 Ry :3D 003: 3D -8.391417273 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941281 0.000000 14883.096625 14889.037906 :RTO002: 2 39.202355 0.000000 34991.543690 35030.746045 :RTO003: 3 135.881147 0.000000 59854.075775 59989.956923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138714 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003900 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002691 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DIS : CHARGE DISTANCE ( 0.0003900 for atom 1 spin 1) 0.0002762 :BIG check (qbig,qrms,qtot) 0.130D-03 0.213D-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 13.06915 DISTAN 0.0001408 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003660 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9714 Expected 0.0824 Next 0.0834 All 0.9695 :INFO : Bounds 0.663D-01 0.200D+00 0.120D+01 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 4.279 RED 0.971 PRED 0.082 NEXT 0.083 :INFO : DMIXM and Projections 0.663D-01 0.834D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.203D-03 ANGLE= 35.7 DEGREES :DIRB : |BROYD|= 0.668D-03 |PRATT|= 0.113D-02 ANGLE= 21.8 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.920 0.000 0.000 -115.920 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.920 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.48958 *10**21 V / m**2 V20 TOT/SRF= 1.29002 -0.02672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74479 0.00000 0.00000 -0.74479 0.00000 0.00000 0.00000 -0.74479 0.00000 0.00000 -0.74479 0.00000 0.00000 0.00000 1.48958 0.00000 0.00000 1.48958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.50843 *10**21 V / m**2 V20 TOT/SRF= 0.44031 -0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25422 0.00000 0.00000 -0.25422 0.00000 0.00000 0.00000 -0.25422 0.00000 0.00000 -0.25422 0.00000 0.00000 0.00000 0.50843 0.00000 0.00000 0.50843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63522 *10**21 V / m**2 V20 TOT/SRF= -2.28217 -0.04160 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31761 0.00000 0.00000 1.31761 0.00000 0.00000 0.00000 1.31761 0.00000 0.00000 1.31761 0.00000 0.00000 0.00000 -2.63522 0.00000 0.00000 -2.63522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.494 0.000 0.000 -509.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120485E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062727E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9543375E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9543375E-03 :DEN : DENSITY INTEGRALS = -8590.154694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07122 -0.37727 -0.69395 v5,v5c,v5x -1.07122 -0.37727 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199669 -3.4199669 -3.4143740 -3.4143740 -3.4124714 :EIG00006: -3.4112539 -2.0543327 -2.0434885 -2.0434885 -2.0434259 :EIG00011: -2.0434259 -2.0430760 -2.0428765 -2.0426663 -2.0424758 :EIG00016: -2.0420467 -2.0420133 -0.7356889 -0.7295548 -0.7295548 :EIG00021: -0.3698721 -0.2422821 0.1317231 0.2493913 0.2665206 :EIG00026: 0.2665206 0.3117252 0.3430698 0.3430698 0.4180701 :EIG00031: 0.4222508 0.4641478 0.4840801 0.4840801 0.5095896 :EIG00036: 0.6196818 0.6827470 0.6827470 0.7244065 0.7260562 :EIG00041: 0.8575430 0.8819557 0.8844418 0.9358545 0.9501595 :EIG00046: 0.9501595 1.1346707 1.2025954 1.2025954 1.2270028 :EIG00051: 1.2622132 1.2622132 1.4222022 1.4222022 1.4360016 :EIG00056: 1.4367447 1.4530495 1.5245844 1.5664086 1.8144727 :EIG00061: 1.8928057 1.9160980 1.9563608 1.9563608 1.9976281 :EIG00066: 1.9976281 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262950 0.298716 2.00000000 :BAN00027: 27 0.276144 0.319384 2.00000000 :BAN00028: 28 0.300538 0.351022 2.00000000 :BAN00029: 29 0.326198 0.382200 2.00000000 :BAN00030: 30 0.360587 0.421031 2.00000000 :BAN00031: 31 0.366923 0.464240 2.00000000 :BAN00032: 32 0.395134 0.473756 2.00000000 :BAN00033: 33 0.410991 0.493265 1.94998682 :BAN00034: 34 0.429338 0.503799 1.81217797 :BAN00035: 35 0.446024 0.571302 0.17846677 :BAN00036: 36 0.446738 0.629153 0.05934910 :BAN00037: 37 0.533243 0.682889 0.00000000 :BAN00038: 38 0.534614 0.714956 0.00000000 :BAN00039: 39 0.673612 0.815703 0.00000000 :BAN00040: 40 0.726056 0.865025 0.00000000 :BAN00041: 41 0.808631 0.942180 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97519 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1999 0.0286 2.1282 4.3195 0.0000 1.2648 1.2794 1.1718 2.4839 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1240 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.444554 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814400 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0215 0.0110 0.5283 1.0672 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5831 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.505261 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846717 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2122 0.3380 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.582784 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185094531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314205840 Ry :2S 001: 2S -59.239625705 Ry :2PP001: 2P* -50.941709357 Ry :2P 001: 2P -50.024297714 Ry :3S 001: 3S -5.908915664 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.552 0.000 0.000 393.552 :1S 002: 1S -860.146617546 Ry :2S 002: 2S -108.279317847 Ry :2PP002: 2P* -96.635824492 Ry :2P 002: 2P -93.948546651 Ry :3S 002: 3S -13.036873011 Ry :3PP002: 3P* -9.125857477 Ry :3P 002: 3P -8.756827177 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955172208 Ry :2S 003: 2S -157.564236874 Ry :2PP003: 2P* -143.302683731 Ry :2P 003: 2P -138.274639646 Ry :3S 003: 3S -23.562448327 Ry :3PP003: 3P* -18.383662183 Ry :3P 003: 3P -17.612874080 Ry :3DD003: 3D* -8.525924595 Ry :3D 003: 3D -8.391420496 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941268 0.000000 14883.096539 14889.037808 :RTO002: 2 39.202320 0.000000 34991.543598 35030.745919 :RTO003: 3 135.881191 0.000000 59854.075946 59989.957138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3649263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135905 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003715 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DIS : CHARGE DISTANCE ( 0.0003715 for atom 1 spin 1) 0.0002646 :BIG check (qbig,qrms,qtot) 0.124D-03 0.204D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06919 DISTAN 0.0001356 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003506 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9603 Expected 0.0834 Next 0.0678 All 0.9580 :INFO : Bounds 0.692D-01 0.200D+00 0.147D+01 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.960 PRED 0.083 NEXT 0.068 :INFO : DMIXM and Projections 0.692D-01 0.678D-01 :DIRP : |BROYD|= 0.479D-03 |PRATT|= 0.206D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.113D-02 ANGLE= 16.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688491 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912850 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.942 0.000 0.000 -115.942 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.942 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.48245 *10**21 V / m**2 V20 TOT/SRF= 1.28384 -0.02673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74122 0.00000 0.00000 -0.74122 0.00000 0.00000 0.00000 -0.74122 0.00000 0.00000 -0.74122 0.00000 0.00000 0.00000 1.48245 0.00000 0.00000 1.48245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.50284 *10**21 V / m**2 V20 TOT/SRF= 0.43547 -0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25142 0.00000 0.00000 -0.25142 0.00000 0.00000 0.00000 -0.25142 0.00000 0.00000 -0.25142 0.00000 0.00000 0.00000 0.50284 0.00000 0.00000 0.50284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63593 *10**21 V / m**2 V20 TOT/SRF= -2.28278 -0.04158 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31796 0.00000 0.00000 1.31796 0.00000 0.00000 0.00000 1.31796 0.00000 0.00000 1.31796 0.00000 0.00000 0.00000 -2.63593 0.00000 0.00000 -2.63593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.630 0.000 0.000 -509.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063230E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063230E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9539500E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9539500E-03 :DEN : DENSITY INTEGRALS = -8590.154802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37726 -0.69395 v5,v5c,v5x -1.07121 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199709 -3.4199709 -3.4143780 -3.4143780 -3.4124428 :EIG00006: -3.4112254 -2.0543211 -2.0434970 -2.0434970 -2.0434344 :EIG00011: -2.0434344 -2.0430862 -2.0428867 -2.0426744 -2.0424839 :EIG00016: -2.0420570 -2.0420235 -0.7356801 -0.7295433 -0.7295433 :EIG00021: -0.3698766 -0.2422868 0.1317236 0.2493853 0.2665264 :EIG00026: 0.2665264 0.3117162 0.3430712 0.3430712 0.4180830 :EIG00031: 0.4222651 0.4641399 0.4840879 0.4840879 0.5095805 :EIG00036: 0.6196846 0.6827520 0.6827520 0.7244055 0.7260531 :EIG00041: 0.8575400 0.8819602 0.8844453 0.9358637 0.9501624 :EIG00046: 0.9501624 1.1346757 1.2025928 1.2025928 1.2270032 :EIG00051: 1.2622141 1.2622141 1.4222053 1.4222053 1.4360009 :EIG00056: 1.4367415 1.4530492 1.5245826 1.5664056 1.8144759 :EIG00061: 1.8928075 1.9161039 1.9563602 1.9563602 1.9976307 :EIG00066: 1.9976307 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262955 0.298715 2.00000000 :BAN00027: 27 0.276148 0.319383 2.00000000 :BAN00028: 28 0.300538 0.351023 2.00000000 :BAN00029: 29 0.326198 0.382199 2.00000000 :BAN00030: 30 0.360593 0.421045 2.00000000 :BAN00031: 31 0.366930 0.464232 2.00000000 :BAN00032: 32 0.395140 0.473758 2.00000000 :BAN00033: 33 0.411001 0.493272 1.94999048 :BAN00034: 34 0.429349 0.503807 1.81214752 :BAN00035: 35 0.446019 0.571305 0.17848685 :BAN00036: 36 0.446749 0.629157 0.05937515 :BAN00037: 37 0.533244 0.682895 0.00000000 :BAN00038: 38 0.534615 0.714952 0.00000000 :BAN00039: 39 0.673614 0.815708 0.00000000 :BAN00040: 40 0.726053 0.865026 0.00000000 :BAN00041: 41 0.808631 0.942184 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97520 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56816 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079702 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1998 0.0286 2.1282 4.3195 0.0000 1.2647 1.2795 1.1718 2.4838 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1240 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.455187 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5283 1.0672 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5831 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.505238 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846714 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2122 0.3380 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.582413 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185076711 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314194607 Ry :2S 001: 2S -59.239615390 Ry :2PP001: 2P* -50.941698840 Ry :2P 001: 2P -50.024287212 Ry :3S 001: 3S -5.908908467 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.609 0.000 0.000 393.609 :1S 002: 1S -860.146629311 Ry :2S 002: 2S -108.279328550 Ry :2PP002: 2P* -96.635835363 Ry :2P 002: 2P -93.948557499 Ry :3S 002: 3S -13.036882183 Ry :3PP002: 3P* -9.125866665 Ry :3P 002: 3P -8.756836343 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955173499 Ry :2S 003: 2S -157.564234206 Ry :2PP003: 2P* -143.302681936 Ry :2P 003: 2P -138.274637706 Ry :3S 003: 3S -23.562435972 Ry :3PP003: 3P* -18.383650001 Ry :3P 003: 3P -17.612861733 Ry :3DD003: 3D* -8.525912857 Ry :3D 003: 3D -8.391408699 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941262 0.000000 14883.096224 14889.037486 :RTO002: 2 39.202503 0.000000 34991.543654 35030.746157 :RTO003: 3 135.881006 0.000000 59854.076370 59989.957377 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3649777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688491 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000400 :DIS : CHARGE DISTANCE ( 0.0003138 for atom 1 spin 1) 0.0002201 :BIG check (qbig,qrms,qtot) 0.105D-03 0.171D-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 13.06943 DISTAN 0.0001153 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002974 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.8495 Expected 0.0678 Next 0.0665 All 0.8483 :INFO : Bounds 0.816D-01 0.200D+00 0.150D+01 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 4.382 RED 0.850 PRED 0.068 NEXT 0.067 :INFO : DMIXM and Projections 0.816D-01 0.665D-01 :DIRP : |BROYD|= 0.760D-03 |PRATT|= 0.209D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.351D-02 |PRATT|= 0.113D-02 ANGLE= 16.3 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466943 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.021 0.000 0.000 -116.021 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.021 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.021000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.47174 *10**21 V / m**2 V20 TOT/SRF= 1.27456 -0.02676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73587 0.00000 0.00000 -0.73587 0.00000 0.00000 0.00000 -0.73587 0.00000 0.00000 -0.73587 0.00000 0.00000 0.00000 1.47174 0.00000 0.00000 1.47174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.49476 *10**21 V / m**2 V20 TOT/SRF= 0.42847 -0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24738 0.00000 0.00000 -0.24738 0.00000 0.00000 0.00000 -0.24738 0.00000 0.00000 -0.24738 0.00000 0.00000 0.00000 0.49476 0.00000 0.00000 0.49476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63642 *10**21 V / m**2 V20 TOT/SRF= -2.28321 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31821 0.00000 0.00000 1.31821 0.00000 0.00000 0.00000 1.31821 0.00000 0.00000 1.31821 0.00000 0.00000 0.00000 -2.63642 0.00000 0.00000 -2.63642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.744 0.000 0.000 -509.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4121491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4121491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534147E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534147E-03 :DEN : DENSITY INTEGRALS = -8590.154672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199764 -3.4199764 -3.4143834 -3.4143834 -3.4123976 :EIG00006: -3.4111801 -2.0543019 -2.0435170 -2.0435170 -2.0434545 :EIG00011: -2.0434545 -2.0431084 -2.0429089 -2.0426938 -2.0425034 :EIG00016: -2.0420794 -2.0420459 -0.7356651 -0.7295247 -0.7295247 :EIG00021: -0.3698847 -0.2422954 0.1317229 0.2493760 0.2665356 :EIG00026: 0.2665356 0.3117023 0.3430734 0.3430734 0.4181034 :EIG00031: 0.4222882 0.4641283 0.4841006 0.4841006 0.5095667 :EIG00036: 0.6196895 0.6827592 0.6827592 0.7244040 0.7260468 :EIG00041: 0.8575361 0.8819676 0.8844509 0.9358780 0.9501673 :EIG00046: 0.9501673 1.1346841 1.2025883 1.2025883 1.2270025 :EIG00051: 1.2622147 1.2622147 1.4222104 1.4222104 1.4359998 :EIG00056: 1.4367367 1.4530485 1.5245802 1.5664008 1.8144822 :EIG00061: 1.8928108 1.9161135 1.9563592 1.9563592 1.9976357 :EIG00066: 1.9976357 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262964 0.298713 2.00000000 :BAN00027: 27 0.276154 0.319382 2.00000000 :BAN00028: 28 0.300539 0.351024 2.00000000 :BAN00029: 29 0.326197 0.382196 2.00000000 :BAN00030: 30 0.360604 0.421068 2.00000000 :BAN00031: 31 0.366943 0.464220 2.00000000 :BAN00032: 32 0.395149 0.473759 2.00000000 :BAN00033: 33 0.411016 0.493284 1.94999321 :BAN00034: 34 0.429366 0.503820 1.81209572 :BAN00035: 35 0.446012 0.571309 0.17851322 :BAN00036: 36 0.446767 0.629163 0.05941646 :BAN00037: 37 0.533247 0.682902 0.00000000 :BAN00038: 38 0.534618 0.714945 0.00000000 :BAN00039: 39 0.673617 0.815716 0.00000000 :BAN00040: 40 0.726047 0.865027 0.00000000 :BAN00041: 41 0.808632 0.942190 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97521 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56816 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1997 0.0286 2.1282 4.3195 0.0000 1.2646 1.2796 1.1719 2.4836 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1239 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.471734 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814479 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5283 1.0672 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.505015 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846708 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2122 0.3380 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.581897 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185169782 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314178164 Ry :2S 001: 2S -59.239599104 Ry :2PP001: 2P* -50.941682411 Ry :2P 001: 2P -50.024270793 Ry :3S 001: 3S -5.908896504 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.632 0.000 0.000 393.632 :1S 002: 1S -860.146660228 Ry :2S 002: 2S -108.279356516 Ry :2PP002: 2P* -96.635863851 Ry :2P 002: 2P -93.948585918 Ry :3S 002: 3S -13.036903570 Ry :3PP002: 3P* -9.125888012 Ry :3P 002: 3P -8.756857567 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955163918 Ry :2S 003: 2S -157.564220874 Ry :2PP003: 2P* -143.302669468 Ry :2P 003: 2P -138.274625096 Ry :3S 003: 3S -23.562412977 Ry :3PP003: 3P* -18.383627194 Ry :3P 003: 3P -17.612838778 Ry :3DD003: 3D* -8.525890573 Ry :3D 003: 3D -8.391386361 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941249 0.000000 14883.095801 14889.037050 :RTO002: 2 39.202860 0.000000 34991.543847 35030.746707 :RTO003: 3 135.880690 0.000000 59854.076850 59989.957540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787214 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136699 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466943 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0002199 for atom 1 spin 1) 0.0001511 :BIG check (qbig,qrms,qtot) 0.733D-04 0.117D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06983 DISTAN 0.0000839 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002122 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.7207 Expected 0.0665 Next 0.1760 All 0.7142 :INFO : Bounds 0.114D+00 0.200D+00 0.568D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.730 RED 0.721 PRED 0.067 NEXT 0.176 :INFO : DMIXM and Projections 0.114D+00 0.176D+00 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.230D-03 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.867D-02 |PRATT|= 0.113D-02 ANGLE= 16.9 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3687762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466987 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.112 0.000 0.000 -116.112 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.112 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46585E+00 :EFG001: EFG = 1.44583 *10**21 V / m**2 V20 TOT/SRF= 1.25213 -0.02682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72292 0.00000 0.00000 -0.72292 0.00000 0.00000 0.00000 -0.72292 0.00000 0.00000 -0.72292 0.00000 0.00000 0.00000 1.44583 0.00000 0.00000 1.44583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47802 *10**21 V / m**2 V20 TOT/SRF= 0.41397 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23901 0.00000 0.00000 -0.23901 0.00000 0.00000 0.00000 -0.23901 0.00000 0.00000 -0.23901 0.00000 0.00000 0.00000 0.47802 0.00000 0.00000 0.47802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63714 *10**21 V / m**2 V20 TOT/SRF= -2.28383 -0.04155 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31857 0.00000 0.00000 1.31857 0.00000 0.00000 0.00000 1.31857 0.00000 0.00000 1.31857 0.00000 0.00000 0.00000 -2.63714 0.00000 0.00000 -2.63714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.610 0.000 0.000 -509.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066527E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523404E-03 :DEN : DENSITY INTEGRALS = -8590.153997 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37726 -0.69395 v5,v5c,v5x -1.07121 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199887 -3.4199887 -3.4143957 -3.4143957 -3.4122863 :EIG00006: -3.4110687 -2.0542885 -2.0435486 -2.0435486 -2.0434860 :EIG00011: -2.0434860 -2.0431437 -2.0429442 -2.0427245 -2.0425341 :EIG00016: -2.0421151 -2.0420816 -0.7356543 -0.7295132 -0.7295132 :EIG00021: -0.3698935 -0.2423068 0.1317199 0.2493609 0.2665670 :EIG00026: 0.2665670 0.3116777 0.3430889 0.3430889 0.4181534 :EIG00031: 0.4223498 0.4641049 0.4841379 0.4841379 0.5095370 :EIG00036: 0.6196827 0.6827761 0.6827761 0.7244029 0.7260328 :EIG00041: 0.8575338 0.8819715 0.8844725 0.9358846 0.9501683 :EIG00046: 0.9501683 1.1347050 1.2025797 1.2025797 1.2269929 :EIG00051: 1.2622146 1.2622146 1.4222212 1.4222212 1.4360020 :EIG00056: 1.4367243 1.4530498 1.5245732 1.5663969 1.8145031 :EIG00061: 1.8928223 1.9161145 1.9563537 1.9563537 1.9976498 :EIG00066: 1.9976498 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262995 0.298716 2.00000000 :BAN00027: 27 0.276178 0.319390 2.00000000 :BAN00028: 28 0.300547 0.351036 2.00000000 :BAN00029: 29 0.326203 0.382199 2.00000000 :BAN00030: 30 0.360635 0.421128 2.00000000 :BAN00031: 31 0.366980 0.464197 2.00000000 :BAN00032: 32 0.395176 0.473759 2.00000000 :BAN00033: 33 0.411058 0.493320 1.94997509 :BAN00034: 34 0.429412 0.503853 1.81194257 :BAN00035: 35 0.445997 0.571319 0.17856973 :BAN00036: 36 0.446817 0.629160 0.05951261 :BAN00037: 37 0.533256 0.682919 0.00000000 :BAN00038: 38 0.534627 0.714930 0.00000000 :BAN00039: 39 0.673628 0.815732 0.00000000 :BAN00040: 40 0.726033 0.865021 0.00000000 :BAN00041: 41 0.808631 0.942195 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56819 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1995 0.0286 2.1282 4.3195 0.0000 1.2643 1.2800 1.1722 2.4829 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1236 0.4010 0.0221 0.3150 :VZZ001: EFG INSIDE SPHERE 1 = 1.512529 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814593 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5284 1.0673 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0030 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5833 0.2691 0.0626 0.3835 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.503857 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846739 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2717 0.2123 0.3380 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.581168 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185086707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5587428024 = 26.2208410158 sum_i Sigma_oo(i)*n(i)/2= 82.2141191274 *n/2= 82.1929639293 :EORB -0.681218000644 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314172328 Ry :2S 001: 2S -59.239585541 Ry :2PP001: 2P* -50.941669943 Ry :2P 001: 2P -50.024258215 Ry :3S 001: 3S -5.908867689 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.505 0.000 0.000 393.505 :1S 002: 1S -860.146702186 Ry :2S 002: 2S -108.279394877 Ry :2PP002: 2P* -96.635902750 Ry :2P 002: 2P -93.948624746 Ry :3S 002: 3S -13.036937112 Ry :3PP002: 3P* -9.125921559 Ry :3P 002: 3P -8.756891026 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955172442 Ry :2S 003: 2S -157.564221455 Ry :2PP003: 2P* -143.302671827 Ry :2P 003: 2P -138.274627163 Ry :3S 003: 3S -23.562394459 Ry :3PP003: 3P* -18.383609042 Ry :3P 003: 3P -17.612820333 Ry :3DD003: 3D* -8.525873389 Ry :3D 003: 3D -8.391369071 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941079 0.000000 14883.095378 14889.036457 :RTO002: 2 39.203497 0.000000 34991.544017 35030.747514 :RTO003: 3 135.880516 0.000000 59854.077806 59989.958321 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3653220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3687762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466987 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000513 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DIS : CHARGE DISTANCE ( 0.0000820 for atom 3 spin 1) 0.0000583 :BIG check (qbig,qrms,qtot) 0.273D-04 0.420D-04 0.583D-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 13.07068 DISTAN 0.0000387 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0000279 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.3389 Expected 0.1760 Next 0.8091 All 0.1541 :INFO : Bounds 0.229D+00 0.200D+00 0.124D+00 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.339 PRED 0.176 NEXT 0.809 :INFO : DMIXM and Projections 0.124D+00 0.809D+00 :DIRP : |BROYD|= 0.272D-03 |PRATT|= 0.102D-03 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.489D-03 |PRATT|= 0.188D-03 ANGLE= 21.4 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3687976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.105 0.000 0.000 -116.105 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.105 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46586E+00 :EFG001: EFG = 1.44865 *10**21 V / m**2 V20 TOT/SRF= 1.25457 -0.02683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72432 0.00000 0.00000 -0.72432 0.00000 0.00000 0.00000 -0.72432 0.00000 0.00000 -0.72432 0.00000 0.00000 0.00000 1.44865 0.00000 0.00000 1.44865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47965 *10**21 V / m**2 V20 TOT/SRF= 0.41539 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23982 0.00000 0.00000 -0.23982 0.00000 0.00000 0.00000 -0.23982 0.00000 0.00000 -0.23982 0.00000 0.00000 0.00000 0.47965 0.00000 0.00000 0.47965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63459 *10**21 V / m**2 V20 TOT/SRF= -2.28162 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31730 0.00000 0.00000 1.31730 0.00000 0.00000 0.00000 1.31730 0.00000 0.00000 1.31730 0.00000 0.00000 0.00000 -2.63459 0.00000 0.00000 -2.63459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.955 0.000 0.000 -508.955 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528634E-03 :DEN : DENSITY INTEGRALS = -8590.153134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37728 -0.37728 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07123 -0.37728 -0.69395 v5,v5c,v5x -1.07123 -0.37728 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76370 v5,v5c,v5x -1.78131 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199965 -3.4199965 -3.4144036 -3.4144036 -3.4122964 :EIG00006: -3.4110787 -2.0543061 -2.0435435 -2.0435435 -2.0434810 :EIG00011: -2.0434810 -2.0431382 -2.0429387 -2.0427194 -2.0425290 :EIG00016: -2.0421096 -2.0420761 -0.7356672 -0.7295308 -0.7295308 :EIG00021: -0.3698882 -0.2423022 0.1317170 0.2493616 0.2665670 :EIG00026: 0.2665670 0.3116758 0.3430913 0.3430913 0.4181472 :EIG00031: 0.4223454 0.4641002 0.4841355 0.4841355 0.5095312 :EIG00036: 0.6196757 0.6827718 0.6827718 0.7244062 0.7260316 :EIG00041: 0.8575368 0.8819650 0.8844735 0.9358694 0.9501629 :EIG00046: 0.9501629 1.1347045 1.2025798 1.2025798 1.2269879 :EIG00051: 1.2622128 1.2622128 1.4222201 1.4222201 1.4360048 :EIG00056: 1.4367251 1.4530521 1.5245730 1.5663990 1.8145084 :EIG00061: 1.8928248 1.9161043 1.9563522 1.9563522 1.9976515 :EIG00066: 1.9976515 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262995 0.298717 2.00000000 :BAN00027: 27 0.276179 0.319393 2.00000000 :BAN00028: 28 0.300546 0.351036 2.00000000 :BAN00029: 29 0.326204 0.382196 2.00000000 :BAN00030: 30 0.360632 0.421123 2.00000000 :BAN00031: 31 0.366978 0.464192 2.00000000 :BAN00032: 32 0.395171 0.473756 2.00000000 :BAN00033: 33 0.411053 0.493318 1.94997271 :BAN00034: 34 0.429406 0.503848 1.81194777 :BAN00035: 35 0.445995 0.571315 0.17857191 :BAN00036: 36 0.446811 0.629153 0.05950762 :BAN00037: 37 0.533250 0.682915 0.00000000 :BAN00038: 38 0.534622 0.714929 0.00000000 :BAN00039: 39 0.673626 0.815730 0.00000000 :BAN00040: 40 0.726032 0.865015 0.00000000 :BAN00041: 41 0.808630 0.942189 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079700 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1998 0.0286 2.1283 4.3194 0.0000 1.2701 1.2839 1.1722 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1240 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.586518 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.557449 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846568 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.585911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185222635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314202337 Ry :2S 001: 2S -59.239610046 Ry :2PP001: 2P* -50.941695403 Ry :2P 001: 2P -50.024283589 Ry :3S 001: 3S -5.908877161 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.125 0.000 0.000 393.125 :1S 002: 1S -860.146694129 Ry :2S 002: 2S -108.279388029 Ry :2PP002: 2P* -96.635895712 Ry :2P 002: 2P -93.948617731 Ry :3S 002: 3S -13.036931899 Ry :3PP002: 3P* -9.125916315 Ry :3P 002: 3P -8.756885794 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955172033 Ry :2S 003: 2S -157.564227404 Ry :2PP003: 2P* -143.302676379 Ry :2P 003: 2P -138.274631942 Ry :3S 003: 3S -23.562414679 Ry :3PP003: 3P* -18.383628989 Ry :3P 003: 3P -17.612840497 Ry :3DD003: 3D* -8.525892653 Ry :3D 003: 3D -8.391388415 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.940969 0.000000 14883.096062 14889.037031 :RTO002: 2 39.205425 0.000000 34991.543844 35030.749269 :RTO003: 3 135.880056 0.000000 59854.077378 59989.957434 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788092 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136441 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465140 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3687976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001187 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001368 :DIS : CHARGE DISTANCE ( 0.0002524 for atom 1 spin 1) 0.0001758 :BIG check (qbig,qrms,qtot) 0.841D-04 0.132D-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 13.07064 DISTAN 0.0002445 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005358 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 14.3022 Expected 0.8091 Next 0.0552 All 16.4799 :INFO : Bounds 0.618D-01 0.200D+00 0.181D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 14.302 PRED 0.809 NEXT 0.055 :INFO : DMIXM and Projections 0.618D-01 0.552D-01 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.323D-03 ANGLE= 72.0 DEGREES :DIRB : |BROYD|= 0.739D-03 |PRATT|= 0.155D-02 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3687836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137571 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.830 0.000 0.000 -115.830 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.830 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.830000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46585E+00 :EFG001: EFG = 1.44848 *10**21 V / m**2 V20 TOT/SRF= 1.25442 -0.02682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72424 0.00000 0.00000 -0.72424 0.00000 0.00000 0.00000 -0.72424 0.00000 0.00000 -0.72424 0.00000 0.00000 0.00000 1.44848 0.00000 0.00000 1.44848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.48013 *10**21 V / m**2 V20 TOT/SRF= 0.41580 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24006 0.00000 0.00000 -0.24006 0.00000 0.00000 0.00000 -0.24006 0.00000 0.00000 -0.24006 0.00000 0.00000 0.00000 0.48013 0.00000 0.00000 0.48013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63640 *10**21 V / m**2 V20 TOT/SRF= -2.28319 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31820 0.00000 0.00000 1.31820 0.00000 0.00000 0.00000 1.31820 0.00000 0.00000 1.31820 0.00000 0.00000 0.00000 -2.63640 0.00000 0.00000 -2.63640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.451 0.000 0.000 -509.451 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066290E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9525766E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9525766E-03 :DEN : DENSITY INTEGRALS = -8590.153930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07122 -0.37726 -0.69395 v5,v5c,v5x -1.07122 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199870 -3.4199870 -3.4143941 -3.4143941 -3.4122943 :EIG00006: -3.4110766 -2.0542958 -2.0435449 -2.0435449 -2.0434823 :EIG00011: -2.0434823 -2.0431394 -2.0429399 -2.0427209 -2.0425305 :EIG00016: -2.0421108 -2.0420773 -0.7356598 -0.7295205 -0.7295205 :EIG00021: -0.3698912 -0.2423046 0.1317193 0.2493635 0.2665663 :EIG00026: 0.2665663 0.3116813 0.3430895 0.3430895 0.4181498 :EIG00031: 0.4223465 0.4641080 0.4841364 0.4841364 0.5095403 :EIG00036: 0.6196804 0.6827745 0.6827745 0.7244039 0.7260338 :EIG00041: 0.8575359 0.8819689 0.8844723 0.9358785 0.9501662 :EIG00046: 0.9501662 1.1347036 1.2025806 1.2025806 1.2269919 :EIG00051: 1.2622139 1.2622139 1.4222203 1.4222203 1.4360027 :EIG00056: 1.4367255 1.4530504 1.5245739 1.5663986 1.8145033 :EIG00061: 1.8928223 1.9161106 1.9563535 1.9563535 1.9976495 :EIG00066: 1.9976495 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262995 0.298717 2.00000000 :BAN00027: 27 0.276178 0.319391 2.00000000 :BAN00028: 28 0.300548 0.351037 2.00000000 :BAN00029: 29 0.326204 0.382200 2.00000000 :BAN00030: 30 0.360634 0.421124 2.00000000 :BAN00031: 31 0.366978 0.464200 2.00000000 :BAN00032: 32 0.395174 0.473759 2.00000000 :BAN00033: 33 0.411056 0.493318 1.94997345 :BAN00034: 34 0.429409 0.503850 1.81195426 :BAN00035: 35 0.445999 0.571319 0.17856618 :BAN00036: 36 0.446814 0.629158 0.05950611 :BAN00037: 37 0.533256 0.682917 0.00000000 :BAN00038: 38 0.534628 0.714931 0.00000000 :BAN00039: 39 0.673628 0.815731 0.00000000 :BAN00040: 40 0.726034 0.865019 0.00000000 :BAN00041: 41 0.808631 0.942193 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1998 0.0286 2.1283 4.3195 0.0000 1.2701 1.2839 1.1721 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1239 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.584142 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.557457 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846561 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.585601 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185060825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314177815 Ry :2S 001: 2S -59.239589844 Ry :2PP001: 2P* -50.941674452 Ry :2P 001: 2P -50.024262707 Ry :3S 001: 3S -5.908869390 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.422 0.000 0.000 393.422 :1S 002: 1S -860.146696129 Ry :2S 002: 2S -108.279389538 Ry :2PP002: 2P* -96.635897288 Ry :2P 002: 2P -93.948619300 Ry :3S 002: 3S -13.036933136 Ry :3PP002: 3P* -9.125917577 Ry :3P 002: 3P -8.756887064 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955172348 Ry :2S 003: 2S -157.564223874 Ry :2PP003: 2P* -143.302673692 Ry :2P 003: 2P -138.274629118 Ry :3S 003: 3S -23.562402755 Ry :3PP003: 3P* -18.383617228 Ry :3P 003: 3P -17.612828613 Ry :3DD003: 3D* -8.525881296 Ry :3D 003: 3D -8.391377012 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941011 0.000000 14883.095590 14889.036602 :RTO002: 2 39.205477 0.000000 34991.543948 35030.749425 :RTO003: 3 135.879873 0.000000 59854.077588 59989.957461 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3651100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3687836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137571 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002116 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001453 :DIS : CHARGE DISTANCE ( 0.0002116 for atom 1 spin 1) 0.0001559 :BIG check (qbig,qrms,qtot) 0.705D-04 0.115D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.07059 DISTAN 0.0002418 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005214 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.9810 Expected 0.0552 Next 0.0473 All 0.9737 :INFO : Bounds 0.635D-01 0.200D+00 0.211D+01 0.635D-01 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 0.981 PRED 0.055 NEXT 0.047 :INFO : DMIXM and Projections 0.635D-01 0.473D-01 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.326D-03 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.770D-03 |PRATT|= 0.154D-02 ANGLE= 142.4 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3687949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466969 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.029 0.000 0.000 -116.029 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.029 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46586E+00 :EFG001: EFG = 1.44866 *10**21 V / m**2 V20 TOT/SRF= 1.25458 -0.02683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72433 0.00000 0.00000 -0.72433 0.00000 0.00000 0.00000 -0.72433 0.00000 0.00000 -0.72433 0.00000 0.00000 0.00000 1.44866 0.00000 0.00000 1.44866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47904 *10**21 V / m**2 V20 TOT/SRF= 0.41486 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23952 0.00000 0.00000 -0.23952 0.00000 0.00000 0.00000 -0.23952 0.00000 0.00000 -0.23952 0.00000 0.00000 0.00000 0.47904 0.00000 0.00000 0.47904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63464 *10**21 V / m**2 V20 TOT/SRF= -2.28166 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31732 0.00000 0.00000 1.31732 0.00000 0.00000 0.00000 1.31732 0.00000 0.00000 1.31732 0.00000 0.00000 0.00000 -2.63464 0.00000 0.00000 -2.63464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.993 0.000 0.000 -508.993 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4122137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528363E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528363E-03 :DEN : DENSITY INTEGRALS = -8590.153415 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07122 -0.37727 -0.69395 v5,v5c,v5x -1.07122 -0.37727 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76370 v5,v5c,v5x -1.78131 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199938 -3.4199938 -3.4144008 -3.4144008 -3.4122936 :EIG00006: -3.4110760 -2.0543027 -2.0435441 -2.0435441 -2.0434816 :EIG00011: -2.0434816 -2.0431391 -2.0429396 -2.0427199 -2.0425295 :EIG00016: -2.0421106 -2.0420771 -0.7356647 -0.7295273 -0.7295273 :EIG00021: -0.3698891 -0.2423029 0.1317177 0.2493619 0.2665673 :EIG00026: 0.2665673 0.3116767 0.3430910 0.3430910 0.4181488 :EIG00031: 0.4223467 0.4641021 0.4841364 0.4841364 0.5095333 :EIG00036: 0.6196777 0.6827730 0.6827730 0.7244060 0.7260323 :EIG00041: 0.8575368 0.8819667 0.8844733 0.9358725 0.9501641 :EIG00046: 0.9501641 1.1347045 1.2025798 1.2025798 1.2269892 :EIG00051: 1.2622133 1.2622133 1.4222205 1.4222205 1.4360042 :EIG00056: 1.4367252 1.4530521 1.5245733 1.5663989 1.8145078 :EIG00061: 1.8928245 1.9161067 1.9563526 1.9563526 1.9976514 :EIG00066: 1.9976514 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262996 0.298717 2.00000000 :BAN00027: 27 0.276179 0.319392 2.00000000 :BAN00028: 28 0.300547 0.351036 2.00000000 :BAN00029: 29 0.326204 0.382197 2.00000000 :BAN00030: 30 0.360633 0.421124 2.00000000 :BAN00031: 31 0.366978 0.464194 2.00000000 :BAN00032: 32 0.395173 0.473757 2.00000000 :BAN00033: 33 0.411055 0.493319 1.94997288 :BAN00034: 34 0.429408 0.503849 1.81194722 :BAN00035: 35 0.445996 0.571316 0.17857103 :BAN00036: 36 0.446813 0.629155 0.05950887 :BAN00037: 37 0.533252 0.682916 0.00000000 :BAN00038: 38 0.534624 0.714930 0.00000000 :BAN00039: 39 0.673627 0.815731 0.00000000 :BAN00040: 40 0.726032 0.865017 0.00000000 :BAN00041: 41 0.808630 0.942191 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079690 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1998 0.0286 2.1283 4.3194 0.0000 1.2701 1.2839 1.1722 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1240 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.586524 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.557495 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846566 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.585836 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185164990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314192001 Ry :2S 001: 2S -59.239601467 Ry :2PP001: 2P* -50.941686517 Ry :2P 001: 2P -50.024274731 Ry :3S 001: 3S -5.908874083 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.140 0.000 0.000 393.140 :1S 002: 1S -860.146695442 Ry :2S 002: 2S -108.279389230 Ry :2PP002: 2P* -96.635896940 Ry :2P 002: 2P -93.948618956 Ry :3S 002: 3S -13.036932633 Ry :3PP002: 3P* -9.125917050 Ry :3P 002: 3P -8.756886521 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955171117 Ry :2S 003: 2S -157.564225906 Ry :2PP003: 2P* -143.302675007 Ry :2P 003: 2P -138.274630550 Ry :3S 003: 3S -23.562411613 Ry :3PP003: 3P* -18.383625948 Ry :3P 003: 3P -17.612837423 Ry :3DD003: 3D* -8.525889673 Ry :3D 003: 3D -8.391385423 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.940987 0.000000 14883.095935 14889.036921 :RTO002: 2 39.205446 0.000000 34991.543849 35030.749295 :RTO003: 3 135.880010 0.000000 59854.077448 59989.957458 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136488 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3687949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466969 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001409 :DIS : CHARGE DISTANCE ( 0.0002363 for atom 1 spin 1) 0.0001683 :BIG check (qbig,qrms,qtot) 0.788D-04 0.126D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.07066 DISTAN 0.0002452 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005364 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0214 Expected 0.0473 Next 0.0402 All 1.0282 :INFO : Bounds 0.617D-01 0.200D+00 0.249D+01 0.617D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 1.021 PRED 0.047 NEXT 0.040 :INFO : DMIXM and Projections 0.617D-01 0.402D-01 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.319D-03 ANGLE= 98.3 DEGREES :DIRB : |BROYD|= 0.558D-03 |PRATT|= 0.154D-02 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.853 0.000 0.000 -115.853 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.853 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.853000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46586E+00 :EFG001: EFG = 1.45077 *10**21 V / m**2 V20 TOT/SRF= 1.25640 -0.02684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72538 0.00000 0.00000 -0.72538 0.00000 0.00000 0.00000 -0.72538 0.00000 0.00000 -0.72538 0.00000 0.00000 0.00000 1.45077 0.00000 0.00000 1.45077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47754 *10**21 V / m**2 V20 TOT/SRF= 0.41356 -0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23877 0.00000 0.00000 -0.23877 0.00000 0.00000 0.00000 -0.23877 0.00000 0.00000 -0.23877 0.00000 0.00000 0.00000 0.47754 0.00000 0.00000 0.47754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63266 *10**21 V / m**2 V20 TOT/SRF= -2.27995 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31633 0.00000 0.00000 1.31633 0.00000 0.00000 0.00000 1.31633 0.00000 0.00000 1.31633 0.00000 0.00000 0.00000 -2.63266 0.00000 0.00000 -2.63266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.624 0.000 0.000 -508.624 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4121481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4121481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9531523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9531523E-03 :DEN : DENSITY INTEGRALS = -8590.153635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07122 -0.37727 -0.69395 v5,v5c,v5x -1.07122 -0.37727 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76370 v5,v5c,v5x -1.78131 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199935 -3.4199935 -3.4144005 -3.4144005 -3.4122935 :EIG00006: -3.4110759 -2.0543032 -2.0435420 -2.0435420 -2.0434795 :EIG00011: -2.0434795 -2.0431381 -2.0429386 -2.0427172 -2.0425268 :EIG00016: -2.0421095 -2.0420760 -0.7356651 -0.7295272 -0.7295272 :EIG00021: -0.3698884 -0.2423020 0.1317178 0.2493618 0.2665672 :EIG00026: 0.2665672 0.3116756 0.3430911 0.3430911 0.4181485 :EIG00031: 0.4223461 0.4641017 0.4841363 0.4841363 0.5095328 :EIG00036: 0.6196799 0.6827734 0.6827734 0.7244079 0.7260332 :EIG00041: 0.8575381 0.8819681 0.8844722 0.9358728 0.9501644 :EIG00046: 0.9501644 1.1347042 1.2025795 1.2025795 1.2269902 :EIG00051: 1.2622138 1.2622138 1.4222212 1.4222212 1.4360046 :EIG00056: 1.4367262 1.4530535 1.5245739 1.5663990 1.8145100 :EIG00061: 1.8928256 1.9161083 1.9563530 1.9563530 1.9976523 :EIG00066: 1.9976523 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262996 0.298717 2.00000000 :BAN00027: 27 0.276179 0.319392 2.00000000 :BAN00028: 28 0.300547 0.351036 2.00000000 :BAN00029: 29 0.326204 0.382196 2.00000000 :BAN00030: 30 0.360633 0.421124 2.00000000 :BAN00031: 31 0.366978 0.464194 2.00000000 :BAN00032: 32 0.395173 0.473757 2.00000000 :BAN00033: 33 0.411054 0.493318 1.94997370 :BAN00034: 34 0.429408 0.503849 1.81194779 :BAN00035: 35 0.445996 0.571317 0.17857014 :BAN00036: 36 0.446813 0.629157 0.05950837 :BAN00037: 37 0.533251 0.682916 0.00000000 :BAN00038: 38 0.534623 0.714931 0.00000000 :BAN00039: 39 0.673627 0.815733 0.00000000 :BAN00040: 40 0.726033 0.865018 0.00000000 :BAN00041: 41 0.808631 0.942192 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079699 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1998 0.0286 2.1283 4.3194 0.0000 1.2701 1.2839 1.1722 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1240 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.586389 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.557724 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.585980 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185129544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314182784 Ry :2S 001: 2S -59.239594114 Ry :2PP001: 2P* -50.941678843 Ry :2P 001: 2P -50.024267089 Ry :3S 001: 3S -5.908873577 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.898 0.000 0.000 392.898 :1S 002: 1S -860.146693358 Ry :2S 002: 2S -108.279387775 Ry :2PP002: 2P* -96.635895425 Ry :2P 002: 2P -93.948617448 Ry :3S 002: 3S -13.036930845 Ry :3PP002: 3P* -9.125915238 Ry :3P 002: 3P -8.756884692 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955166611 Ry :2S 003: 2S -157.564224261 Ry :2PP003: 2P* -143.302672724 Ry :2P 003: 2P -138.274628368 Ry :3S 003: 3S -23.562415436 Ry :3PP003: 3P* -18.383629642 Ry :3P 003: 3P -17.612841167 Ry :3DD003: 3D* -8.525893052 Ry :3D 003: 3D -8.391388822 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941015 0.000000 14883.096047 14889.037062 :RTO002: 2 39.205413 0.000000 34991.543715 35030.749128 :RTO003: 3 135.880066 0.000000 59854.077381 59989.957447 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002452 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001498 :DIS : CHARGE DISTANCE ( 0.0002452 for atom 1 spin 1) 0.0001781 :BIG check (qbig,qrms,qtot) 0.817D-04 0.132D-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 13.07072 DISTAN 0.0002473 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005450 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 1.0123 Expected 0.0402 Next 0.0384 All 1.0158 :INFO : Bounds 0.608D-01 0.200D+00 0.260D+01 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 4.124 RED 1.012 PRED 0.040 NEXT 0.038 :INFO : DMIXM and Projections 0.608D-01 0.384D-01 :DIRP : |BROYD|= 0.281D-04 |PRATT|= 0.314D-03 ANGLE= 141.8 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.154D-02 ANGLE= 164.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688029 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784775 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467049 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.726 0.000 0.000 -115.726 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.726 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.726000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46586E+00 :EFG001: EFG = 1.45076 *10**21 V / m**2 V20 TOT/SRF= 1.25640 -0.02685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72538 0.00000 0.00000 -0.72538 0.00000 0.00000 0.00000 -0.72538 0.00000 0.00000 -0.72538 0.00000 0.00000 0.00000 1.45076 0.00000 0.00000 1.45076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47746 *10**21 V / m**2 V20 TOT/SRF= 0.41350 -0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23873 0.00000 0.00000 -0.23873 0.00000 0.00000 0.00000 -0.23873 0.00000 0.00000 -0.23873 0.00000 0.00000 0.00000 0.47746 0.00000 0.00000 0.47746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63255 *10**21 V / m**2 V20 TOT/SRF= -2.27986 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31628 0.00000 0.00000 1.31628 0.00000 0.00000 0.00000 1.31628 0.00000 0.00000 1.31628 0.00000 0.00000 0.00000 -2.63255 0.00000 0.00000 -2.63255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.673 0.000 0.000 -508.673 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4121544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4121544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065348E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9531737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9531737E-03 :DEN : DENSITY INTEGRALS = -8590.153671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07122 -0.37727 -0.69395 v5,v5c,v5x -1.07122 -0.37727 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76370 v5,v5c,v5x -1.78131 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199939 -3.4199939 -3.4144009 -3.4144009 -3.4122932 :EIG00006: -3.4110756 -2.0543028 -2.0435418 -2.0435418 -2.0434793 :EIG00011: -2.0434793 -2.0431380 -2.0429384 -2.0427170 -2.0425266 :EIG00016: -2.0421094 -2.0420759 -0.7356647 -0.7295269 -0.7295269 :EIG00021: -0.3698886 -0.2423021 0.1317177 0.2493613 0.2665671 :EIG00026: 0.2665671 0.3116751 0.3430910 0.3430910 0.4181486 :EIG00031: 0.4223461 0.4641011 0.4841363 0.4841363 0.5095323 :EIG00036: 0.6196803 0.6827735 0.6827735 0.7244080 0.7260331 :EIG00041: 0.8575379 0.8819684 0.8844720 0.9358731 0.9501645 :EIG00046: 0.9501645 1.1347043 1.2025795 1.2025795 1.2269904 :EIG00051: 1.2622136 1.2622136 1.4222214 1.4222214 1.4360046 :EIG00056: 1.4367261 1.4530534 1.5245738 1.5663989 1.8145102 :EIG00061: 1.8928256 1.9161086 1.9563529 1.9563529 1.9976523 :EIG00066: 1.9976523 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262996 0.298717 2.00000000 :BAN00027: 27 0.276179 0.319392 2.00000000 :BAN00028: 28 0.300547 0.351036 2.00000000 :BAN00029: 29 0.326204 0.382196 2.00000000 :BAN00030: 30 0.360633 0.421124 2.00000000 :BAN00031: 31 0.366978 0.464193 2.00000000 :BAN00032: 32 0.395172 0.473757 2.00000000 :BAN00033: 33 0.411054 0.493318 1.94997407 :BAN00034: 34 0.429408 0.503849 1.81194675 :BAN00035: 35 0.445995 0.571317 0.17857044 :BAN00036: 36 0.446813 0.629158 0.05950874 :BAN00037: 37 0.533251 0.682916 0.00000000 :BAN00038: 38 0.534623 0.714930 0.00000000 :BAN00039: 39 0.673627 0.815733 0.00000000 :BAN00040: 40 0.726033 0.865018 0.00000000 :BAN00041: 41 0.808631 0.942192 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079701 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1998 0.0286 2.1283 4.3194 0.0000 1.2701 1.2840 1.1722 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1240 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.586612 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.557733 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846563 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.585995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185131046 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314183054 Ry :2S 001: 2S -59.239594225 Ry :2PP001: 2P* -50.941678976 Ry :2P 001: 2P -50.024267220 Ry :3S 001: 3S -5.908873745 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.931 0.000 0.000 392.931 :1S 002: 1S -860.146692551 Ry :2S 002: 2S -108.279387130 Ry :2PP002: 2P* -96.635894747 Ry :2P 002: 2P -93.948616773 Ry :3S 002: 3S -13.036930680 Ry :3PP002: 3P* -9.125915073 Ry :3P 002: 3P -8.756884534 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955165235 Ry :2S 003: 2S -157.564223068 Ry :2PP003: 2P* -143.302671487 Ry :2P 003: 2P -138.274627138 Ry :3S 003: 3S -23.562414817 Ry :3PP003: 3P* -18.383629015 Ry :3P 003: 3P -17.612840551 Ry :3DD003: 3D* -8.525892400 Ry :3D 003: 3D -8.391388175 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941017 0.000000 14883.096062 14889.037079 :RTO002: 2 39.205411 0.000000 34991.543696 35030.749107 :RTO003: 3 135.880059 0.000000 59854.077361 59989.957419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650765 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688029 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784775 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467049 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002461 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001256 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001509 :DIS : CHARGE DISTANCE ( 0.0002461 for atom 1 spin 1) 0.0001788 :BIG check (qbig,qrms,qtot) 0.820D-04 0.132D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.07071 DISTAN 0.0002484 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0005477 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.0047 Expected 0.0384 Next 0.0224 All 1.0050 :INFO : Bounds 0.605D-01 0.200D+00 0.447D+01 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 4.095 RED 1.005 PRED 0.038 NEXT 0.022 :INFO : DMIXM and Projections 0.605D-01 0.224D-01 :DIRP : |BROYD|= 0.742D-03 |PRATT|= 0.312D-03 ANGLE= 146.5 DEGREES :DIRB : |BROYD|= 0.330D-02 |PRATT|= 0.154D-02 ANGLE= 166.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3687771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917928 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.742 0.000 0.000 -115.742 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.742 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.44832 *10**21 V / m**2 V20 TOT/SRF= 1.25428 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72416 0.00000 0.00000 -0.72416 0.00000 0.00000 0.00000 -0.72416 0.00000 0.00000 -0.72416 0.00000 0.00000 0.00000 1.44832 0.00000 0.00000 1.44832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47545 *10**21 V / m**2 V20 TOT/SRF= 0.41175 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23772 0.00000 0.00000 -0.23772 0.00000 0.00000 0.00000 -0.23772 0.00000 0.00000 -0.23772 0.00000 0.00000 0.00000 0.47545 0.00000 0.00000 0.47545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63105 *10**21 V / m**2 V20 TOT/SRF= -2.27856 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31553 0.00000 0.00000 1.31553 0.00000 0.00000 0.00000 1.31553 0.00000 0.00000 1.31553 0.00000 0.00000 0.00000 -2.63105 0.00000 0.00000 -2.63105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.134 0.000 0.000 -510.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065768E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065768E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534732E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534732E-03 :DEN : DENSITY INTEGRALS = -8590.154253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37726 -0.69395 v5,v5c,v5x -1.07121 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78130 -1.01762 -0.76368 v5,v5c,v5x -1.78130 -1.01762 -0.76368 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200065 -3.4200065 -3.4144135 -3.4144135 -3.4122837 :EIG00006: -3.4110660 -2.0542923 -2.0435409 -2.0435409 -2.0434784 :EIG00011: -2.0434784 -2.0431366 -2.0429371 -2.0427162 -2.0425258 :EIG00016: -2.0421080 -2.0420745 -0.7356547 -0.7295173 -0.7295173 :EIG00021: -0.3698947 -0.2423075 0.1317154 0.2493487 0.2665660 :EIG00026: 0.2665660 0.3116604 0.3430878 0.3430878 0.4181511 :EIG00031: 0.4223471 0.4640834 0.4841366 0.4841366 0.5095171 :EIG00036: 0.6196867 0.6827765 0.6827765 0.7244088 0.7260293 :EIG00041: 0.8575320 0.8819743 0.8844697 0.9358804 0.9501664 :EIG00046: 0.9501664 1.1347078 1.2025786 1.2025786 1.2269928 :EIG00051: 1.2622100 1.2622100 1.4222243 1.4222243 1.4360069 :EIG00056: 1.4367240 1.4530481 1.5245724 1.5663957 1.8145146 :EIG00061: 1.8928260 1.9161162 1.9563500 1.9563500 1.9976534 :EIG00066: 1.9976534 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262995 0.298714 2.00000000 :BAN00027: 27 0.276178 0.319389 2.00000000 :BAN00028: 28 0.300540 0.351029 2.00000000 :BAN00029: 29 0.326199 0.382187 2.00000000 :BAN00030: 30 0.360632 0.421125 2.00000000 :BAN00031: 31 0.366975 0.464175 2.00000000 :BAN00032: 32 0.395171 0.473757 2.00000000 :BAN00033: 33 0.411051 0.493318 1.94998299 :BAN00034: 34 0.429409 0.503852 1.81191721 :BAN00035: 35 0.445986 0.571315 0.17858304 :BAN00036: 36 0.446813 0.629164 0.05952239 :BAN00037: 37 0.533243 0.682919 0.00000000 :BAN00038: 38 0.534615 0.714924 0.00000000 :BAN00039: 39 0.673626 0.815738 0.00000000 :BAN00040: 40 0.726029 0.865019 0.00000000 :BAN00041: 41 0.808632 0.942196 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1998 0.0286 2.1283 4.3195 0.0000 1.2701 1.2841 1.1722 2.4735 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1240 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.594020 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0030 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.557792 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846546 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.586279 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185226672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314198724 Ry :2S 001: 2S -59.239604099 Ry :2PP001: 2P* -50.941689701 Ry :2P 001: 2P -50.024277872 Ry :3S 001: 3S -5.908878660 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.901 0.000 0.000 393.901 :1S 002: 1S -860.146676848 Ry :2S 002: 2S -108.279374622 Ry :2PP002: 2P* -96.635881525 Ry :2P 002: 2P -93.948603645 Ry :3S 002: 3S -13.036929391 Ry :3PP002: 3P* -9.125913797 Ry :3P 002: 3P -8.756883444 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955133936 Ry :2S 003: 2S -157.564194287 Ry :2PP003: 2P* -143.302642058 Ry :2P 003: 2P -138.274597817 Ry :3S 003: 3S -23.562396485 Ry :3PP003: 3P* -18.383610547 Ry :3P 003: 3P -17.612822333 Ry :3DD003: 3D* -8.525873541 Ry :3D 003: 3D -8.391369401 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941054 0.000000 14883.096390 14889.037444 :RTO002: 2 39.205412 0.000000 34991.543312 35030.748724 :RTO003: 3 135.879835 0.000000 59854.076922 59989.956757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136423 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3687771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001720 :DIS : CHARGE DISTANCE ( 0.0002597 for atom 1 spin 1) 0.0001910 :BIG check (qbig,qrms,qtot) 0.866D-04 0.141D-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 13.07057 DISTAN 0.0002796 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006218 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 1.1305 Expected 0.0224 Next 0.0195 All 1.1349 :INFO : Bounds 0.533D-01 0.200D+00 0.514D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 1.131 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.533D-01 0.195D-01 :DIRP : |BROYD|= 0.636D-04 |PRATT|= 0.307D-03 ANGLE= 169.1 DEGREES :DIRB : |BROYD|= 0.299D-03 |PRATT|= 0.154D-02 ANGLE= 170.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3687750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.233 0.000 0.000 -116.233 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.233 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46584E+00 :EFG001: EFG = 1.44807 *10**21 V / m**2 V20 TOT/SRF= 1.25407 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72403 0.00000 0.00000 -0.72403 0.00000 0.00000 0.00000 -0.72403 0.00000 0.00000 -0.72403 0.00000 0.00000 0.00000 1.44807 0.00000 0.00000 1.44807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.47480 *10**21 V / m**2 V20 TOT/SRF= 0.41119 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23740 0.00000 0.00000 -0.23740 0.00000 0.00000 0.00000 -0.23740 0.00000 0.00000 -0.23740 0.00000 0.00000 0.00000 0.47480 0.00000 0.00000 0.47480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28064E+00 :EFG003: EFG = -2.63105 *10**21 V / m**2 V20 TOT/SRF= -2.27856 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31553 0.00000 0.00000 1.31553 0.00000 0.00000 0.00000 1.31553 0.00000 0.00000 1.31553 0.00000 0.00000 0.00000 -2.63105 0.00000 0.00000 -2.63105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.173 0.000 0.000 -510.173 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4124074E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4124074E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534522E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534522E-03 :DEN : DENSITY INTEGRALS = -8590.154209 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37726 -0.37726 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37726 -0.69395 v5,v5c,v5x -1.07121 -0.37726 -0.69395 :VZERY:v0,v0c,v0x -1.78130 -1.01762 -0.76368 v5,v5c,v5x -1.78130 -1.01762 -0.76368 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200079 -3.4200079 -3.4144149 -3.4144149 -3.4122838 :EIG00006: -3.4110661 -2.0542910 -2.0435413 -2.0435413 -2.0434787 :EIG00011: -2.0434787 -2.0431371 -2.0429376 -2.0427165 -2.0425261 :EIG00016: -2.0421085 -2.0420750 -0.7356536 -0.7295160 -0.7295160 :EIG00021: -0.3698949 -0.2423077 0.1317154 0.2493477 0.2665657 :EIG00026: 0.2665657 0.3116591 0.3430875 0.3430875 0.4181507 :EIG00031: 0.4223464 0.4640817 0.4841362 0.4841362 0.5095156 :EIG00036: 0.6196870 0.6827764 0.6827764 0.7244088 0.7260291 :EIG00041: 0.8575313 0.8819748 0.8844692 0.9358814 0.9501668 :EIG00046: 0.9501668 1.1347078 1.2025785 1.2025785 1.2269930 :EIG00051: 1.2622100 1.2622100 1.4222244 1.4222244 1.4360069 :EIG00056: 1.4367237 1.4530480 1.5245720 1.5663955 1.8145147 :EIG00061: 1.8928260 1.9161167 1.9563500 1.9563500 1.9976535 :EIG00066: 1.9976535 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262994 0.298713 2.00000000 :BAN00027: 27 0.276177 0.319388 2.00000000 :BAN00028: 28 0.300539 0.351028 2.00000000 :BAN00029: 29 0.326199 0.382186 2.00000000 :BAN00030: 30 0.360631 0.421124 2.00000000 :BAN00031: 31 0.366975 0.464174 2.00000000 :BAN00032: 32 0.395170 0.473757 2.00000000 :BAN00033: 33 0.411051 0.493318 1.94998331 :BAN00034: 34 0.429409 0.503851 1.81191550 :BAN00035: 35 0.445985 0.571314 0.17858359 :BAN00036: 36 0.446813 0.629164 0.05952257 :BAN00037: 37 0.533242 0.682919 0.00000000 :BAN00038: 38 0.534614 0.714924 0.00000000 :BAN00039: 39 0.673625 0.815738 0.00000000 :BAN00040: 40 0.726029 0.865019 0.00000000 :BAN00041: 41 0.808632 0.942196 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1998 0.0286 2.1283 4.3195 0.0000 1.2701 1.2841 1.1722 2.4735 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1240 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.594470 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0030 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.557835 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846544 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.586283 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185251856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314199544 Ry :2S 001: 2S -59.239605061 Ry :2PP001: 2P* -50.941690647 Ry :2P 001: 2P -50.024278819 Ry :3S 001: 3S -5.908879648 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.930 0.000 0.000 393.930 :1S 002: 1S -860.146678095 Ry :2S 002: 2S -108.279375645 Ry :2PP002: 2P* -96.635882590 Ry :2P 002: 2P -93.948604705 Ry :3S 002: 3S -13.036929829 Ry :3PP002: 3P* -9.125914228 Ry :3P 002: 3P -8.756883865 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955133452 Ry :2S 003: 2S -157.564193484 Ry :2PP003: 2P* -143.302641316 Ry :2P 003: 2P -138.274597065 Ry :3S 003: 3S -23.562395121 Ry :3PP003: 3P* -18.383609193 Ry :3P 003: 3P -17.612820969 Ry :3DD003: 3D* -8.525872206 Ry :3D 003: 3D -8.391368064 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941058 0.000000 14883.096391 14889.037448 :RTO002: 2 39.205408 0.000000 34991.543330 35030.748737 :RTO003: 3 135.879810 0.000000 59854.076941 59989.956751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650174 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3687750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001345 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001748 :DIS : CHARGE DISTANCE ( 0.0002648 for atom 1 spin 1) 0.0001947 :BIG check (qbig,qrms,qtot) 0.883D-04 0.144D-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 13.07057 DISTAN 0.0002827 :CHARG: CLM CHARGE TOTAL 5.99872 DISTAN 0.0006286 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0109 Expected 0.0195 Next 0.0197 All 1.0108 :INFO : Bounds 0.527D-01 0.200D+00 0.508D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.043 RED 1.011 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.527D-01 0.197D-01 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.305D-03 ANGLE= 8.1 DEGREES :DIRB : |BROYD|= 0.696D-02 |PRATT|= 0.154D-02 ANGLE= 7.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784874 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137607 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.243 0.000 0.000 -116.243 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.243 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.243000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46586E+00 :EFG001: EFG = 1.45518 *10**21 V / m**2 V20 TOT/SRF= 1.26022 -0.02688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72759 0.00000 0.00000 -0.72759 0.00000 0.00000 0.00000 -0.72759 0.00000 0.00000 -0.72759 0.00000 0.00000 0.00000 1.45518 0.00000 0.00000 1.45518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.48946 *10**21 V / m**2 V20 TOT/SRF= 0.42389 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24473 0.00000 0.00000 -0.24473 0.00000 0.00000 0.00000 -0.24473 0.00000 0.00000 -0.24473 0.00000 0.00000 0.00000 0.48946 0.00000 0.00000 0.48946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63207 *10**21 V / m**2 V20 TOT/SRF= -2.27944 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31604 0.00000 0.00000 1.31604 0.00000 0.00000 0.00000 1.31604 0.00000 0.00000 1.31604 0.00000 0.00000 0.00000 -2.63207 0.00000 0.00000 -2.63207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.331 0.000 0.000 -509.331 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537934E-03 :DEN : DENSITY INTEGRALS = -8590.154615 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37729 -0.37729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01760 -1.01760 :VZERO:v0,v0c,v0x -1.07123 -0.37729 -0.69395 v5,v5c,v5x -1.07123 -0.37729 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01760 -0.76370 v5,v5c,v5x -1.78131 -1.01760 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199801 -3.4199801 -3.4143871 -3.4143871 -3.4122985 :EIG00006: -3.4110809 -2.0543184 -2.0435340 -2.0435340 -2.0434714 :EIG00011: -2.0434714 -2.0431258 -2.0429263 -2.0427103 -2.0425198 :EIG00016: -2.0420972 -2.0420638 -0.7356758 -0.7295426 -0.7295426 :EIG00021: -0.3698886 -0.2423021 0.1317160 0.2493688 0.2665687 :EIG00026: 0.2665687 0.3116865 0.3430922 0.3430922 0.4181512 :EIG00031: 0.4223511 0.4641173 0.4841374 0.4841374 0.5095466 :EIG00036: 0.6196799 0.6827741 0.6827741 0.7244079 0.7260352 :EIG00041: 0.8575441 0.8819639 0.8844762 0.9358611 0.9501593 :EIG00046: 0.9501593 1.1347047 1.2025814 1.2025814 1.2269899 :EIG00051: 1.2622099 1.2622099 1.4222203 1.4222203 1.4360056 :EIG00056: 1.4367310 1.4530499 1.5245798 1.5664007 1.8145089 :EIG00061: 1.8928242 1.9161036 1.9563519 1.9563519 1.9976502 :EIG00066: 1.9976502 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262997 0.298721 2.00000000 :BAN00027: 27 0.276181 0.319395 2.00000000 :BAN00028: 28 0.300551 0.351041 2.00000000 :BAN00029: 29 0.326207 0.382204 2.00000000 :BAN00030: 30 0.360635 0.421128 2.00000000 :BAN00031: 31 0.366981 0.464209 2.00000000 :BAN00032: 32 0.395176 0.473758 2.00000000 :BAN00033: 33 0.411059 0.493320 1.94997482 :BAN00034: 34 0.429409 0.503853 1.81196207 :BAN00035: 35 0.446005 0.571320 0.17856010 :BAN00036: 36 0.446815 0.629157 0.05950301 :BAN00037: 37 0.533260 0.682917 0.00000000 :BAN00038: 38 0.534631 0.714933 0.00000000 :BAN00039: 39 0.673630 0.815730 0.00000000 :BAN00040: 40 0.726035 0.865019 0.00000000 :BAN00041: 41 0.808633 0.942188 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97523 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1997 0.0286 2.1283 4.3195 0.0000 1.2701 1.2839 1.1721 2.4737 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1239 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.580176 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.557111 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846583 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.586203 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184868531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314190510 Ry :2S 001: 2S -59.239594218 Ry :2PP001: 2P* -50.941680027 Ry :2P 001: 2P -50.024268178 Ry :3S 001: 3S -5.908866186 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.318 0.000 0.000 393.318 :1S 002: 1S -860.146658222 Ry :2S 002: 2S -108.279358800 Ry :2PP002: 2P* -96.635865192 Ry :2P 002: 2P -93.948587381 Ry :3S 002: 3S -13.036920497 Ry :3PP002: 3P* -9.125905003 Ry :3P 002: 3P -8.756874789 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955150028 Ry :2S 003: 2S -157.564214939 Ry :2PP003: 2P* -143.302661869 Ry :2P 003: 2P -138.274617770 Ry :3S 003: 3S -23.562424348 Ry :3PP003: 3P* -18.383638286 Ry :3P 003: 3P -17.612850187 Ry :3DD003: 3D* -8.525901047 Ry :3D 003: 3D -8.391396950 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.940992 0.000000 14883.096371 14889.037363 :RTO002: 2 39.205434 0.000000 34991.543168 35030.748602 :RTO003: 3 135.880301 0.000000 59854.076608 59989.956909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3651193 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787676 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136563 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784874 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137607 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002015 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001197 :DIS : CHARGE DISTANCE ( 0.0002015 for atom 1 spin 1) 0.0001460 :BIG check (qbig,qrms,qtot) 0.672D-04 0.108D-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 13.07043 DISTAN 0.0002127 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004705 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 0.7506 Expected 0.0197 Next 0.0274 All 0.7486 :INFO : Bounds 0.704D-01 0.200D+00 0.365D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 0.751 PRED 0.020 NEXT 0.027 :INFO : DMIXM and Projections 0.704D-01 0.274D-01 :DIRP : |BROYD|= 0.215D-03 |PRATT|= 0.305D-03 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.104D-02 |PRATT|= 0.154D-02 ANGLE= 11.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917918 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.013 0.000 0.000 -116.013 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.013 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46586E+00 :EFG001: EFG = 1.45571 *10**21 V / m**2 V20 TOT/SRF= 1.26068 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.72786 0.00000 0.00000 -0.72786 0.00000 0.00000 0.00000 -0.72786 0.00000 0.00000 -0.72786 0.00000 0.00000 0.00000 1.45571 0.00000 0.00000 1.45571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.49185 *10**21 V / m**2 V20 TOT/SRF= 0.42595 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24592 0.00000 0.00000 -0.24592 0.00000 0.00000 0.00000 -0.24592 0.00000 0.00000 -0.24592 0.00000 0.00000 0.00000 0.49185 0.00000 0.00000 0.49185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28062E+00 :EFG003: EFG = -2.63236 *10**21 V / m**2 V20 TOT/SRF= -2.27969 -0.04159 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31618 0.00000 0.00000 1.31618 0.00000 0.00000 0.00000 1.31618 0.00000 0.00000 1.31618 0.00000 0.00000 0.00000 -2.63236 0.00000 0.00000 -2.63236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.240 0.000 0.000 -509.240 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066454E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066454E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538468E-03 :DEN : DENSITY INTEGRALS = -8590.154512 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37729 -0.37729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01760 -1.01760 :VZERO:v0,v0c,v0x -1.07124 -0.37729 -0.69395 v5,v5c,v5x -1.07124 -0.37729 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01760 -0.76370 v5,v5c,v5x -1.78131 -1.01760 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199760 -3.4199760 -3.4143830 -3.4143830 -3.4122986 :EIG00006: -3.4110810 -2.0543221 -2.0435353 -2.0435353 -2.0434728 :EIG00011: -2.0434728 -2.0431264 -2.0429269 -2.0427118 -2.0425213 :EIG00016: -2.0420979 -2.0420644 -0.7356788 -0.7295463 -0.7295463 :EIG00021: -0.3698881 -0.2423019 0.1317160 0.2493718 0.2665697 :EIG00026: 0.2665697 0.3116903 0.3430931 0.3430931 0.4181524 :EIG00031: 0.4223532 0.4641225 0.4841383 0.4841383 0.5095509 :EIG00036: 0.6196788 0.6827739 0.6827739 0.7244076 0.7260357 :EIG00041: 0.8575460 0.8819623 0.8844778 0.9358581 0.9501582 :EIG00046: 0.9501582 1.1347047 1.2025816 1.2025816 1.2269892 :EIG00051: 1.2622098 1.2622098 1.4222198 1.4222198 1.4360053 :EIG00056: 1.4367319 1.4530500 1.5245810 1.5664012 1.8145083 :EIG00061: 1.8928243 1.9161018 1.9563520 1.9563520 1.9976499 :EIG00066: 1.9976499 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262998 0.298722 2.00000000 :BAN00027: 27 0.276182 0.319396 2.00000000 :BAN00028: 28 0.300553 0.351043 2.00000000 :BAN00029: 29 0.326208 0.382207 2.00000000 :BAN00030: 30 0.360637 0.421130 2.00000000 :BAN00031: 31 0.366983 0.464215 2.00000000 :BAN00032: 32 0.395178 0.473758 2.00000000 :BAN00033: 33 0.411061 0.493320 1.94997344 :BAN00034: 34 0.429411 0.503854 1.81196683 :BAN00035: 35 0.446008 0.571321 0.17855767 :BAN00036: 36 0.446816 0.629156 0.05950205 :BAN00037: 37 0.533263 0.682917 0.00000000 :BAN00038: 38 0.534634 0.714934 0.00000000 :BAN00039: 39 0.673630 0.815729 0.00000000 :BAN00040: 40 0.726036 0.865019 0.00000000 :BAN00041: 41 0.808633 0.942186 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97524 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079639 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2701 1.2838 1.1721 2.4737 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1239 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.578719 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0029 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5831 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.556968 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846589 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2576 0.1084 0.2716 0.2121 0.3378 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.586175 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184843114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314190331 Ry :2S 001: 2S -59.239593259 Ry :2PP001: 2P* -50.941679184 Ry :2P 001: 2P -50.024267324 Ry :3S 001: 3S -5.908863539 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.246 0.000 0.000 393.246 :1S 002: 1S -860.146659736 Ry :2S 002: 2S -108.279360142 Ry :2PP002: 2P* -96.635866562 Ry :2P 002: 2P -93.948588748 Ry :3S 002: 3S -13.036921603 Ry :3PP002: 3P* -9.125906112 Ry :3P 002: 3P -8.756875896 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955153694 Ry :2S 003: 2S -157.564218725 Ry :2PP003: 2P* -143.302665650 Ry :2P 003: 2P -138.274621552 Ry :3S 003: 3S -23.562428038 Ry :3PP003: 3P* -18.383641980 Ry :3P 003: 3P -17.612853882 Ry :3DD003: 3D* -8.525904762 Ry :3D 003: 3D -8.391400665 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.940975 0.000000 14883.096371 14889.037347 :RTO002: 2 39.205469 0.000000 34991.543192 35030.748662 :RTO003: 3 135.880359 0.000000 59854.076602 59989.956961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3651403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136627 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465348 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0784917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000931 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001101 :DIS : CHARGE DISTANCE ( 0.0001849 for atom 1 spin 1) 0.0001332 :BIG check (qbig,qrms,qtot) 0.616D-04 0.989D-04 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 13.07041 DISTAN 0.0002023 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0004471 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.9507 Expected 0.0274 Next 0.0605 All 0.9504 :INFO : Bounds 0.741D-01 0.200D+00 0.165D+01 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 4.452 RED 0.951 PRED 0.027 NEXT 0.061 :INFO : DMIXM and Projections 0.741D-01 0.605D-01 :DIRP : |BROYD|= 0.446D-02 |PRATT|= 0.338D-03 ANGLE= 10.0 DEGREES :DIRB : |BROYD|= 0.197D-01 |PRATT|= 0.155D-02 ANGLE= 7.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917914 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.994 0.000 0.000 -115.994 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.994 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46591E+00 :EFG001: EFG = 1.47569 *10**21 V / m**2 V20 TOT/SRF= 1.27798 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73784 0.00000 0.00000 -0.73784 0.00000 0.00000 0.00000 -0.73784 0.00000 0.00000 -0.73784 0.00000 0.00000 0.00000 1.47569 0.00000 0.00000 1.47569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53305 *10**21 V / m**2 V20 TOT/SRF= 0.46164 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26653 0.00000 0.00000 -0.26653 0.00000 0.00000 0.00000 -0.26653 0.00000 0.00000 -0.26653 0.00000 0.00000 0.00000 0.53305 0.00000 0.00000 0.53305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63584 *10**21 V / m**2 V20 TOT/SRF= -2.28270 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 -2.63584 0.00000 0.00000 -2.63584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.008 0.000 0.000 -507.008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9548536E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9548536E-03 :DEN : DENSITY INTEGRALS = -8590.154865 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37735 -0.37735 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07130 -0.37735 -0.69395 v5,v5c,v5x -1.07130 -0.37735 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01756 -0.76375 v5,v5c,v5x -1.78131 -1.01756 -0.76375 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198985 -3.4198985 -3.4143053 -3.4143053 -3.4123427 :EIG00006: -3.4111251 -2.0543917 -2.0435256 -2.0435256 -2.0434630 :EIG00011: -2.0434630 -2.0431058 -2.0429063 -2.0427048 -2.0425143 :EIG00016: -2.0420774 -2.0420440 -0.7357359 -0.7296138 -0.7296138 :EIG00021: -0.3698725 -0.2422886 0.1317185 0.2494302 0.2665759 :EIG00026: 0.2665759 0.3117663 0.3431038 0.3431038 0.4181528 :EIG00031: 0.4223640 0.4642219 0.4841397 0.4841397 0.5096374 :EIG00036: 0.6196622 0.6827663 0.6827663 0.7244041 0.7260526 :EIG00041: 0.8575804 0.8819340 0.8844955 0.9358066 0.9501394 :EIG00046: 0.9501394 1.1346952 1.2025892 1.2025892 1.2269821 :EIG00051: 1.2622098 1.2622098 1.4222082 1.4222082 1.4359998 :EIG00056: 1.4367524 1.4530548 1.5246031 1.5664140 1.8144903 :EIG00061: 1.8928192 1.9160695 1.9563581 1.9563581 1.9976398 :EIG00066: 1.9976398 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263004 0.298742 2.00000000 :BAN00027: 27 0.276190 0.319413 2.00000000 :BAN00028: 28 0.300583 0.351079 2.00000000 :BAN00029: 29 0.326230 0.382257 2.00000000 :BAN00030: 30 0.360648 0.421139 2.00000000 :BAN00031: 31 0.367000 0.464314 2.00000000 :BAN00032: 32 0.395193 0.473762 2.00000000 :BAN00033: 33 0.411081 0.493323 1.94995372 :BAN00034: 34 0.429412 0.503859 1.81210589 :BAN00035: 35 0.446065 0.571336 0.17849225 :BAN00036: 36 0.446822 0.629140 0.05944589 :BAN00037: 37 0.533312 0.682909 0.00000000 :BAN00038: 38 0.534682 0.714959 0.00000000 :BAN00039: 39 0.673641 0.815705 0.00000000 :BAN00040: 40 0.726053 0.865020 0.00000000 :BAN00041: 41 0.808638 0.942163 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97525 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56817 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4477 6.1995 0.0286 2.1283 4.3194 0.0000 1.2702 1.2833 1.1719 2.4742 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3821 0.2681 6.1237 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.537786 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814521 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5281 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5832 0.2693 0.0626 0.3833 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.555155 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846687 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2577 0.1084 0.2717 0.2122 0.3379 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.585877 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183989097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559891342 = 26.2204996106 sum_i Sigma_oo(i)*n(i)/2= 82.2118779674 *n/2= 82.2254631739 :EORB -0.686400083682 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314163703 Ry :2S 001: 2S -59.239562903 Ry :2PP001: 2P* -50.941649272 Ry :2P 001: 2P -50.024237370 Ry :3S 001: 3S -5.908826886 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.602 0.000 0.000 391.602 :1S 002: 1S -860.146630482 Ry :2S 002: 2S -108.279335244 Ry :2PP002: 2P* -96.635840905 Ry :2P 002: 2P -93.948563198 Ry :3S 002: 3S -13.036906963 Ry :3PP002: 3P* -9.125891677 Ry :3P 002: 3P -8.756861682 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955205928 Ry :2S 003: 2S -157.564280714 Ry :2PP003: 2P* -143.302725924 Ry :2P 003: 2P -138.274682116 Ry :3S 003: 3S -23.562503298 Ry :3PP003: 3P* -18.383717006 Ry :3P 003: 3P -17.612929108 Ry :3DD003: 3D* -8.525979416 Ry :3D 003: 3D -8.391475393 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.940802 0.000000 14883.096259 14889.037061 :RTO002: 2 39.205631 0.000000 34991.543077 35030.748708 :RTO003: 3 135.881567 0.000000 59854.075970 59989.957537 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3654092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000357 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000474 :DIS : CHARGE DISTANCE ( 0.0000474 for atom 3 spin 1) 0.0000378 :BIG check (qbig,qrms,qtot) 0.158D-04 0.269D-04 0.378D-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 13.07013 DISTAN 0.0000322 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0000187 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.1163 Expected 0.0605 Next 0.9836 All 0.0511 :INFO : Bounds 0.148D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 0.116 PRED 0.061 NEXT 0.984 :INFO : DMIXM and Projections 0.102D+00 0.984D+00 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.646D-04 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.108D-03 ANGLE= 15.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689439 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.917865 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.406 0.000 0.000 -115.406 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.406 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.406000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.47611 *10**21 V / m**2 V20 TOT/SRF= 1.27834 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73805 0.00000 0.00000 -0.73805 0.00000 0.00000 0.00000 -0.73805 0.00000 0.00000 -0.73805 0.00000 0.00000 0.00000 1.47611 0.00000 0.00000 1.47611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53348 *10**21 V / m**2 V20 TOT/SRF= 0.46201 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26674 0.00000 0.00000 -0.26674 0.00000 0.00000 0.00000 -0.26674 0.00000 0.00000 -0.26674 0.00000 0.00000 0.00000 0.53348 0.00000 0.00000 0.53348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63584 *10**21 V / m**2 V20 TOT/SRF= -2.28270 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 -2.63584 0.00000 0.00000 -2.63584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.133 0.000 0.000 -507.133 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067851E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9550175E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9550175E-03 :DEN : DENSITY INTEGRALS = -8590.154383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37735 -0.37735 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07129 -0.37735 -0.69395 v5,v5c,v5x -1.07129 -0.37735 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01756 -0.76375 v5,v5c,v5x -1.78131 -1.01756 -0.76375 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198984 -3.4198984 -3.4143052 -3.4143052 -3.4123441 :EIG00006: -3.4111266 -2.0543883 -2.0435323 -2.0435323 -2.0434697 :EIG00011: -2.0434697 -2.0431126 -2.0429131 -2.0427114 -2.0425209 :EIG00016: -2.0420842 -2.0420508 -0.7357336 -0.7296105 -0.7296105 :EIG00021: -0.3698739 -0.2422901 0.1317188 0.2494299 0.2665746 :EIG00026: 0.2665746 0.3117662 0.3431025 0.3431025 0.4181522 :EIG00031: 0.4223628 0.4642219 0.4841388 0.4841388 0.5096376 :EIG00036: 0.6196644 0.6827656 0.6827656 0.7244038 0.7260525 :EIG00041: 0.8575798 0.8819354 0.8844944 0.9358087 0.9501403 :EIG00046: 0.9501403 1.1346948 1.2025889 1.2025889 1.2269832 :EIG00051: 1.2622096 1.2622096 1.4222082 1.4222082 1.4359988 :EIG00056: 1.4367528 1.4530542 1.5246036 1.5664131 1.8144899 :EIG00061: 1.8928196 1.9160721 1.9563584 1.9563584 1.9976394 :EIG00066: 1.9976394 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263003 0.298741 2.00000000 :BAN00027: 27 0.276189 0.319411 2.00000000 :BAN00028: 28 0.300583 0.351078 2.00000000 :BAN00029: 29 0.326229 0.382257 2.00000000 :BAN00030: 30 0.360647 0.421138 2.00000000 :BAN00031: 31 0.366999 0.464314 2.00000000 :BAN00032: 32 0.395193 0.473762 2.00000000 :BAN00033: 33 0.411081 0.493322 1.94995787 :BAN00034: 34 0.429411 0.503859 1.81211614 :BAN00035: 35 0.446065 0.571336 0.17849639 :BAN00036: 36 0.446821 0.629142 0.05944684 :BAN00037: 37 0.533312 0.682908 0.00000000 :BAN00038: 38 0.534682 0.714959 0.00000000 :BAN00039: 39 0.673640 0.815705 0.00000000 :BAN00040: 40 0.726052 0.865022 0.00000000 :BAN00041: 41 0.808638 0.942164 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97525 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2009 0.0286 2.1283 4.3193 0.0000 1.2667 1.2840 1.1747 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1251 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.703873 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814085 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537515 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846699 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576100 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184479146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314164131 Ry :2S 001: 2S -59.239563417 Ry :2PP001: 2P* -50.941649789 Ry :2P 001: 2P -50.024237887 Ry :3S 001: 3S -5.908827286 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.677 0.000 0.000 391.677 :1S 002: 1S -860.146645932 Ry :2S 002: 2S -108.279348399 Ry :2PP002: 2P* -96.635854500 Ry :2P 002: 2P -93.948576735 Ry :3S 002: 3S -13.036914137 Ry :3PP002: 3P* -9.125898787 Ry :3P 002: 3P -8.756868677 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955207359 Ry :2S 003: 2S -157.564280489 Ry :2PP003: 2P* -143.302726024 Ry :2P 003: 2P -138.274682162 Ry :3S 003: 3S -23.562499905 Ry :3PP003: 3P* -18.383713666 Ry :3P 003: 3P -17.612925712 Ry :3DD003: 3D* -8.525976189 Ry :3D 003: 3D -8.391472146 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939523 0.000000 14883.096307 14889.035829 :RTO002: 2 39.203973 0.000000 34991.543241 35030.747214 :RTO003: 3 135.883502 0.000000 59854.076091 59989.959594 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3639985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0796505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8132758 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466446 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689439 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0011182 for atom 1 spin 1) 0.0006186 :BIG check (qbig,qrms,qtot) 0.373D-03 0.532D-03 0.619D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.07008 DISTAN 0.0001271 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003613 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 13.9677 Expected 0.9836 Next 0.0634 All 15.6360 :INFO : Bounds 0.508D-01 0.200D+00 0.158D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 13.968 PRED 0.984 NEXT 0.063 :INFO : DMIXM and Projections 0.508D-01 0.634D-01 :DIRP : |BROYD|= 0.353D-04 |PRATT|= 0.129D-03 ANGLE= 104.2 DEGREES :DIRB : |BROYD|= 0.708D-04 |PRATT|= 0.848D-03 ANGLE= 115.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689470 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.456 0.000 0.000 -115.456 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.456 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.47587 *10**21 V / m**2 V20 TOT/SRF= 1.27815 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73794 0.00000 0.00000 -0.73794 0.00000 0.00000 0.00000 -0.73794 0.00000 0.00000 -0.73794 0.00000 0.00000 0.00000 1.47587 0.00000 0.00000 1.47587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53327 *10**21 V / m**2 V20 TOT/SRF= 0.46183 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26664 0.00000 0.00000 -0.26664 0.00000 0.00000 0.00000 -0.26664 0.00000 0.00000 -0.26664 0.00000 0.00000 0.00000 0.53327 0.00000 0.00000 0.53327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63582 *10**21 V / m**2 V20 TOT/SRF= -2.28269 -0.04164 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31791 0.00000 0.00000 1.31791 0.00000 0.00000 0.00000 1.31791 0.00000 0.00000 1.31791 0.00000 0.00000 0.00000 -2.63582 0.00000 0.00000 -2.63582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.042 0.000 0.000 -507.042 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549343E-03 :DEN : DENSITY INTEGRALS = -8590.154593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37735 -0.37735 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07130 -0.37735 -0.69395 v5,v5c,v5x -1.07130 -0.37735 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01756 -0.76375 v5,v5c,v5x -1.78131 -1.01756 -0.76375 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198990 -3.4198990 -3.4143059 -3.4143059 -3.4123439 :EIG00006: -3.4111264 -2.0543902 -2.0435287 -2.0435287 -2.0434662 :EIG00011: -2.0434662 -2.0431090 -2.0429095 -2.0427079 -2.0425174 :EIG00016: -2.0420806 -2.0420472 -0.7357349 -0.7296124 -0.7296124 :EIG00021: -0.3698731 -0.2422892 0.1317186 0.2494299 0.2665751 :EIG00026: 0.2665751 0.3117658 0.3431031 0.3431031 0.4181522 :EIG00031: 0.4223631 0.4642215 0.4841390 0.4841390 0.5096369 :EIG00036: 0.6196632 0.6827657 0.6827657 0.7244040 0.7260525 :EIG00041: 0.8575800 0.8819346 0.8844949 0.9358075 0.9501398 :EIG00046: 0.9501398 1.1346950 1.2025890 1.2025890 1.2269826 :EIG00051: 1.2622097 1.2622097 1.4222081 1.4222081 1.4359994 :EIG00056: 1.4367526 1.4530546 1.5246034 1.5664135 1.8144901 :EIG00061: 1.8928194 1.9160706 1.9563582 1.9563582 1.9976396 :EIG00066: 1.9976396 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263004 0.298742 2.00000000 :BAN00027: 27 0.276189 0.319412 2.00000000 :BAN00028: 28 0.300583 0.351078 2.00000000 :BAN00029: 29 0.326229 0.382256 2.00000000 :BAN00030: 30 0.360647 0.421138 2.00000000 :BAN00031: 31 0.366999 0.464314 2.00000000 :BAN00032: 32 0.395193 0.473762 2.00000000 :BAN00033: 33 0.411081 0.493323 1.94995655 :BAN00034: 34 0.429411 0.503859 1.81211218 :BAN00035: 35 0.446065 0.571336 0.17849513 :BAN00036: 36 0.446821 0.629141 0.05944631 :BAN00037: 37 0.533311 0.682908 0.00000000 :BAN00038: 38 0.534682 0.714959 0.00000000 :BAN00039: 39 0.673640 0.815705 0.00000000 :BAN00040: 40 0.726052 0.865021 0.00000000 :BAN00041: 41 0.808638 0.942163 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97525 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2009 0.0286 2.1283 4.3193 0.0000 1.2667 1.2840 1.1747 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1251 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.704165 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537466 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846701 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576086 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184419765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314164799 Ry :2S 001: 2S -59.239564046 Ry :2PP001: 2P* -50.941650420 Ry :2P 001: 2P -50.024238517 Ry :3S 001: 3S -5.908827686 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.620 0.000 0.000 391.620 :1S 002: 1S -860.146638006 Ry :2S 002: 2S -108.279341638 Ry :2PP002: 2P* -96.635847519 Ry :2P 002: 2P -93.948569783 Ry :3S 002: 3S -13.036910340 Ry :3PP002: 3P* -9.125895023 Ry :3P 002: 3P -8.756864970 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955206860 Ry :2S 003: 2S -157.564280891 Ry :2PP003: 2P* -143.302726250 Ry :2P 003: 2P -138.274682417 Ry :3S 003: 3S -23.562501968 Ry :3PP003: 3P* -18.383715701 Ry :3P 003: 3P -17.612927774 Ry :3DD003: 3D* -8.525978163 Ry :3D 003: 3D -8.391474130 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939520 0.000000 14883.096291 14889.035812 :RTO002: 2 39.203941 0.000000 34991.543158 35030.747099 :RTO003: 3 135.883550 0.000000 59854.076030 59989.959580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3639998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0796520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8132725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466469 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689470 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011224 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000510 :DIS : CHARGE DISTANCE ( 0.0011224 for atom 1 spin 1) 0.0006222 :BIG check (qbig,qrms,qtot) 0.374D-03 0.534D-03 0.622D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.07011 DISTAN 0.0001277 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003627 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.0044 Expected 0.0634 Next 0.0311 All 1.0038 :INFO : Bounds 0.506D-01 0.200D+00 0.322D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 1.004 PRED 0.063 NEXT 0.031 :INFO : DMIXM and Projections 0.506D-01 0.311D-01 :DIRP : |BROYD|= 0.372D-03 |PRATT|= 0.130D-03 ANGLE= 77.3 DEGREES :DIRB : |BROYD|= 0.651D-03 |PRATT|= 0.848D-03 ANGLE= 64.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.422 0.000 0.000 -115.422 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.422 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.422000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.47828 *10**21 V / m**2 V20 TOT/SRF= 1.28023 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73914 0.00000 0.00000 -0.73914 0.00000 0.00000 0.00000 -0.73914 0.00000 0.00000 -0.73914 0.00000 0.00000 0.00000 1.47828 0.00000 0.00000 1.47828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53629 *10**21 V / m**2 V20 TOT/SRF= 0.46444 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26815 0.00000 0.00000 -0.26815 0.00000 0.00000 0.00000 -0.26815 0.00000 0.00000 -0.26815 0.00000 0.00000 0.00000 0.53629 0.00000 0.00000 0.53629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63573 *10**21 V / m**2 V20 TOT/SRF= -2.28261 -0.04163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31786 0.00000 0.00000 1.31786 0.00000 0.00000 0.00000 1.31786 0.00000 0.00000 1.31786 0.00000 0.00000 0.00000 -2.63573 0.00000 0.00000 -2.63573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.041 0.000 0.000 -508.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102777E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102777E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557915E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557915E-03 :DEN : DENSITY INTEGRALS = -8590.153080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07128 -0.37733 -0.69394 v5,v5c,v5x -1.07128 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76374 v5,v5c,v5x -1.78130 -1.01756 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198908 -3.4198908 -3.4142975 -3.4142975 -3.4123437 :EIG00006: -3.4111261 -2.0543754 -2.0435573 -2.0435573 -2.0434947 :EIG00011: -2.0434947 -2.0431376 -2.0429381 -2.0427364 -2.0425459 :EIG00016: -2.0421091 -2.0420757 -0.7357248 -0.7295983 -0.7295983 :EIG00021: -0.3698802 -0.2422971 0.1317204 0.2494309 0.2665728 :EIG00026: 0.2665728 0.3117711 0.3430988 0.3430988 0.4181539 :EIG00031: 0.4223627 0.4642281 0.4841391 0.4841391 0.5096451 :EIG00036: 0.6196729 0.6827654 0.6827654 0.7244027 0.7260528 :EIG00041: 0.8575798 0.8819407 0.8844917 0.9358159 0.9501436 :EIG00046: 0.9501436 1.1346936 1.2025886 1.2025886 1.2269880 :EIG00051: 1.2622079 1.2622079 1.4222090 1.4222090 1.4359950 :EIG00056: 1.4367543 1.4530507 1.5246065 1.5664113 1.8144888 :EIG00061: 1.8928213 1.9160824 1.9563593 1.9563593 1.9976380 :EIG00066: 1.9976380 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263001 0.298739 2.00000000 :BAN00027: 27 0.276187 0.319407 2.00000000 :BAN00028: 28 0.300583 0.351080 2.00000000 :BAN00029: 29 0.326227 0.382261 2.00000000 :BAN00030: 30 0.360649 0.421138 2.00000000 :BAN00031: 31 0.367000 0.464320 2.00000000 :BAN00032: 32 0.395195 0.473765 2.00000000 :BAN00033: 33 0.411083 0.493322 1.94995452 :BAN00034: 34 0.429413 0.503860 1.81211432 :BAN00035: 35 0.446069 0.571338 0.17848621 :BAN00036: 36 0.446823 0.629151 0.05944495 :BAN00037: 37 0.533315 0.682908 0.00000000 :BAN00038: 38 0.534686 0.714959 0.00000000 :BAN00039: 39 0.673639 0.815707 0.00000000 :BAN00040: 40 0.726053 0.865027 0.00000000 :BAN00041: 41 0.808641 0.942167 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97525 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2009 0.0286 2.1283 4.3193 0.0000 1.2667 1.2840 1.1747 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1250 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.701478 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537772 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846686 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576299 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184839038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314159571 Ry :2S 001: 2S -59.239557495 Ry :2PP001: 2P* -50.941644093 Ry :2P 001: 2P -50.024232174 Ry :3S 001: 3S -5.908821574 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.248 0.000 0.000 392.248 :1S 002: 1S -860.146698641 Ry :2S 002: 2S -108.279393474 Ry :2PP002: 2P* -96.635900996 Ry :2P 002: 2P -93.948623040 Ry :3S 002: 3S -13.036940716 Ry :3PP002: 3P* -9.125925134 Ry :3P 002: 3P -8.756894662 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955208451 Ry :2S 003: 2S -157.564275482 Ry :2PP003: 2P* -143.302722180 Ry :2P 003: 2P -138.274678123 Ry :3S 003: 3S -23.562484858 Ry :3PP003: 3P* -18.383698798 Ry :3P 003: 3P -17.612910695 Ry :3DD003: 3D* -8.525961683 Ry :3D 003: 3D -8.391457584 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939533 0.000000 14883.096501 14889.036034 :RTO002: 2 39.204217 0.000000 34991.543744 35030.747961 :RTO003: 3 135.883167 0.000000 59854.076445 59989.959612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3640066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0796234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466315 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010685 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003842 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0010685 for atom 1 spin 1) 0.0005843 :BIG check (qbig,qrms,qtot) 0.356D-03 0.508D-03 0.584D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06978 DISTAN 0.0001231 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003486 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.9624 Expected 0.0311 Next 0.0320 All 0.9612 :INFO : Bounds 0.527D-01 0.200D+00 0.313D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.018 RED 0.962 PRED 0.031 NEXT 0.032 :INFO : DMIXM and Projections 0.527D-01 0.320D-01 :DIRP : |BROYD|= 0.635D-04 |PRATT|= 0.132D-03 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.849D-03 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466125 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915749 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.793 0.000 0.000 -115.793 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.793 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.47877 *10**21 V / m**2 V20 TOT/SRF= 1.28065 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73938 0.00000 0.00000 -0.73938 0.00000 0.00000 0.00000 -0.73938 0.00000 0.00000 -0.73938 0.00000 0.00000 0.00000 1.47877 0.00000 0.00000 1.47877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53692 *10**21 V / m**2 V20 TOT/SRF= 0.46499 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26846 0.00000 0.00000 -0.26846 0.00000 0.00000 0.00000 -0.26846 0.00000 0.00000 -0.26846 0.00000 0.00000 0.00000 0.53692 0.00000 0.00000 0.53692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63563 *10**21 V / m**2 V20 TOT/SRF= -2.28252 -0.04163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31782 0.00000 0.00000 1.31782 0.00000 0.00000 0.00000 1.31782 0.00000 0.00000 1.31782 0.00000 0.00000 0.00000 -2.63563 0.00000 0.00000 -2.63563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.175 0.000 0.000 -508.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067903E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9559179E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9559179E-03 :DEN : DENSITY INTEGRALS = -8590.153201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07128 -0.37733 -0.69394 v5,v5c,v5x -1.07128 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76374 v5,v5c,v5x -1.78130 -1.01756 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198878 -3.4198878 -3.4142945 -3.4142945 -3.4123423 :EIG00006: -3.4111247 -2.0543761 -2.0435571 -2.0435571 -2.0434946 :EIG00011: -2.0434946 -2.0431373 -2.0429378 -2.0427363 -2.0425458 :EIG00016: -2.0421088 -2.0420753 -0.7357255 -0.7295991 -0.7295991 :EIG00021: -0.3698802 -0.2422972 0.1317207 0.2494323 0.2665738 :EIG00026: 0.2665738 0.3117737 0.3430995 0.3430995 0.4181550 :EIG00031: 0.4223640 0.4642309 0.4841405 0.4841405 0.5096481 :EIG00036: 0.6196728 0.6827661 0.6827661 0.7244028 0.7260534 :EIG00041: 0.8575809 0.8819406 0.8844922 0.9358148 0.9501433 :EIG00046: 0.9501433 1.1346935 1.2025890 1.2025890 1.2269884 :EIG00051: 1.2622076 1.2622076 1.4222092 1.4222092 1.4359950 :EIG00056: 1.4367545 1.4530504 1.5246070 1.5664121 1.8144890 :EIG00061: 1.8928217 1.9160823 1.9563593 1.9563593 1.9976381 :EIG00066: 1.9976381 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263002 0.298740 2.00000000 :BAN00027: 27 0.276188 0.319408 2.00000000 :BAN00028: 28 0.300584 0.351081 2.00000000 :BAN00029: 29 0.326228 0.382263 2.00000000 :BAN00030: 30 0.360651 0.421140 2.00000000 :BAN00031: 31 0.367001 0.464323 2.00000000 :BAN00032: 32 0.395197 0.473766 2.00000000 :BAN00033: 33 0.411084 0.493324 1.94995281 :BAN00034: 34 0.429415 0.503861 1.81211558 :BAN00035: 35 0.446070 0.571339 0.17848586 :BAN00036: 36 0.446825 0.629151 0.05944575 :BAN00037: 37 0.533318 0.682909 0.00000000 :BAN00038: 38 0.534688 0.714960 0.00000000 :BAN00039: 39 0.673639 0.815707 0.00000000 :BAN00040: 40 0.726053 0.865028 0.00000000 :BAN00041: 41 0.808641 0.942167 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97526 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2008 0.0286 2.1283 4.3193 0.0000 1.2667 1.2840 1.1747 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1250 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.701007 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537715 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846689 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576359 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184780218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314158874 Ry :2S 001: 2S -59.239555864 Ry :2PP001: 2P* -50.941642602 Ry :2P 001: 2P -50.024230670 Ry :3S 001: 3S -5.908819033 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.338 0.000 0.000 392.338 :1S 002: 1S -860.146697058 Ry :2S 002: 2S -108.279392108 Ry :2PP002: 2P* -96.635899572 Ry :2P 002: 2P -93.948621624 Ry :3S 002: 3S -13.036940502 Ry :3PP002: 3P* -9.125924922 Ry :3P 002: 3P -8.756894470 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955208797 Ry :2S 003: 2S -157.564275549 Ry :2PP003: 2P* -143.302722285 Ry :2P 003: 2P -138.274678221 Ry :3S 003: 3S -23.562485022 Ry :3PP003: 3P* -18.383698964 Ry :3P 003: 3P -17.612910869 Ry :3DD003: 3D* -8.525961837 Ry :3D 003: 3D -8.391457741 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939527 0.000000 14883.096555 14889.036082 :RTO002: 2 39.204226 0.000000 34991.543701 35030.747927 :RTO003: 3 135.883171 0.000000 59854.076435 59989.959606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3640240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0796083 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466125 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000177 :DIS : CHARGE DISTANCE ( 0.0010528 for atom 1 spin 1) 0.0005765 :BIG check (qbig,qrms,qtot) 0.351D-03 0.501D-03 0.577D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06973 DISTAN 0.0001223 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003449 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.9915 Expected 0.0320 Next 0.0321 All 0.9895 :INFO : Bounds 0.533D-01 0.200D+00 0.312D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.058 RED 0.992 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.533D-01 0.321D-01 :DIRP : |BROYD|= 0.316D-04 |PRATT|= 0.134D-03 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.785D-04 |PRATT|= 0.849D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785218 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137199 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.837 0.000 0.000 -115.837 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.837 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.837000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.47915 *10**21 V / m**2 V20 TOT/SRF= 1.28098 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73958 0.00000 0.00000 -0.73958 0.00000 0.00000 0.00000 -0.73958 0.00000 0.00000 -0.73958 0.00000 0.00000 0.00000 1.47915 0.00000 0.00000 1.47915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53712 *10**21 V / m**2 V20 TOT/SRF= 0.46516 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26856 0.00000 0.00000 -0.26856 0.00000 0.00000 0.00000 -0.26856 0.00000 0.00000 -0.26856 0.00000 0.00000 0.00000 0.53712 0.00000 0.00000 0.53712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63560 *10**21 V / m**2 V20 TOT/SRF= -2.28250 -0.04163 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31780 0.00000 0.00000 1.31780 0.00000 0.00000 0.00000 1.31780 0.00000 0.00000 1.31780 0.00000 0.00000 0.00000 -2.63560 0.00000 0.00000 -2.63560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.206 0.000 0.000 -508.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9559766E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9559766E-03 :DEN : DENSITY INTEGRALS = -8590.153299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07128 -0.37733 -0.69394 v5,v5c,v5x -1.07128 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76374 v5,v5c,v5x -1.78130 -1.01756 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198856 -3.4198856 -3.4142924 -3.4142924 -3.4123418 :EIG00006: -3.4111242 -2.0543769 -2.0435564 -2.0435564 -2.0434938 :EIG00011: -2.0434938 -2.0431365 -2.0429370 -2.0427355 -2.0425450 :EIG00016: -2.0421080 -2.0420745 -0.7357262 -0.7295998 -0.7295998 :EIG00021: -0.3698799 -0.2422969 0.1317209 0.2494335 0.2665746 :EIG00026: 0.2665746 0.3117757 0.3431001 0.3431001 0.4181554 :EIG00031: 0.4223646 0.4642330 0.4841413 0.4841413 0.5096504 :EIG00036: 0.6196723 0.6827664 0.6827664 0.7244029 0.7260539 :EIG00041: 0.8575817 0.8819403 0.8844924 0.9358140 0.9501430 :EIG00046: 0.9501430 1.1346934 1.2025893 1.2025893 1.2269885 :EIG00051: 1.2622077 1.2622077 1.4222093 1.4222093 1.4359950 :EIG00056: 1.4367547 1.4530505 1.5246072 1.5664128 1.8144892 :EIG00061: 1.8928221 1.9160819 1.9563593 1.9563593 1.9976382 :EIG00066: 1.9976382 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263003 0.298740 2.00000000 :BAN00027: 27 0.276188 0.319408 2.00000000 :BAN00028: 28 0.300585 0.351083 2.00000000 :BAN00029: 29 0.326228 0.382265 2.00000000 :BAN00030: 30 0.360652 0.421140 2.00000000 :BAN00031: 31 0.367002 0.464325 2.00000000 :BAN00032: 32 0.395198 0.473766 2.00000000 :BAN00033: 33 0.411085 0.493325 1.94995131 :BAN00034: 34 0.429415 0.503862 1.81211746 :BAN00035: 35 0.446072 0.571340 0.17848543 :BAN00036: 36 0.446826 0.629150 0.05944580 :BAN00037: 37 0.533319 0.682909 0.00000000 :BAN00038: 38 0.534689 0.714960 0.00000000 :BAN00039: 39 0.673640 0.815707 0.00000000 :BAN00040: 40 0.726054 0.865028 0.00000000 :BAN00041: 41 0.808641 0.942166 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97526 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56804 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2008 0.0286 2.1283 4.3193 0.0000 1.2667 1.2840 1.1747 2.4754 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3751 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1250 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.700517 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814122 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537678 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846691 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576390 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184728183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314158369 Ry :2S 001: 2S -59.239554892 Ry :2PP001: 2P* -50.941641701 Ry :2P 001: 2P -50.024229764 Ry :3S 001: 3S -5.908817446 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.362 0.000 0.000 392.362 :1S 002: 1S -860.146695124 Ry :2S 002: 2S -108.279390392 Ry :2PP002: 2P* -96.635897807 Ry :2P 002: 2P -93.948619866 Ry :3S 002: 3S -13.036939674 Ry :3PP002: 3P* -9.125924100 Ry :3P 002: 3P -8.756893666 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955210028 Ry :2S 003: 2S -157.564276520 Ry :2PP003: 2P* -143.302723299 Ry :2P 003: 2P -138.274679229 Ry :3S 003: 3S -23.562485732 Ry :3PP003: 3P* -18.383699678 Ry :3P 003: 3P -17.612911580 Ry :3DD003: 3D* -8.525962554 Ry :3D 003: 3D -8.391458457 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939522 0.000000 14883.096582 14889.036103 :RTO002: 2 39.204224 0.000000 34991.543671 35030.747895 :RTO003: 3 135.883182 0.000000 59854.076443 59989.959625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3640363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0795986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133126 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466368 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785218 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137199 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000189 :DIS : CHARGE DISTANCE ( 0.0010440 for atom 1 spin 1) 0.0005724 :BIG check (qbig,qrms,qtot) 0.348D-03 0.497D-03 0.572D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06970 DISTAN 0.0001217 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003425 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 0.9939 Expected 0.0321 Next 0.0212 All 0.9931 :INFO : Bounds 0.536D-01 0.200D+00 0.472D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 0.994 PRED 0.032 NEXT 0.021 :INFO : DMIXM and Projections 0.536D-01 0.212D-01 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.136D-03 ANGLE= 58.3 DEGREES :DIRB : |BROYD|= 0.564D-03 |PRATT|= 0.849D-03 ANGLE= 53.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.844 0.000 0.000 -115.844 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.844 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.844000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46591E+00 :EFG001: EFG = 1.48292 *10**21 V / m**2 V20 TOT/SRF= 1.28424 -0.02683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74146 0.00000 0.00000 -0.74146 0.00000 0.00000 0.00000 -0.74146 0.00000 0.00000 -0.74146 0.00000 0.00000 0.00000 1.48292 0.00000 0.00000 1.48292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53640 *10**21 V / m**2 V20 TOT/SRF= 0.46454 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26820 0.00000 0.00000 -0.26820 0.00000 0.00000 0.00000 -0.26820 0.00000 0.00000 -0.26820 0.00000 0.00000 0.00000 0.53640 0.00000 0.00000 0.53640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28057E+00 :EFG003: EFG = -2.63584 *10**21 V / m**2 V20 TOT/SRF= -2.28270 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 -2.63584 0.00000 0.00000 -2.63584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.918 0.000 0.000 -507.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102997E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102997E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9561992E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9561992E-03 :DEN : DENSITY INTEGRALS = -8590.153655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07128 -0.37733 -0.69394 v5,v5c,v5x -1.07128 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76373 v5,v5c,v5x -1.78130 -1.01756 -0.76373 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198708 -3.4198708 -3.4142775 -3.4142775 -3.4123467 :EIG00006: -3.4111291 -2.0543795 -2.0435514 -2.0435514 -2.0434888 :EIG00011: -2.0434888 -2.0431324 -2.0429329 -2.0427304 -2.0425399 :EIG00016: -2.0421038 -2.0420703 -0.7357303 -0.7296024 -0.7296024 :EIG00021: -0.3698761 -0.2422938 0.1317239 0.2494441 0.2665776 :EIG00026: 0.2665776 0.3117922 0.3431037 0.3431037 0.4181536 :EIG00031: 0.4223627 0.4642495 0.4841446 0.4841446 0.5096679 :EIG00036: 0.6196684 0.6827665 0.6827665 0.7244035 0.7260584 :EIG00041: 0.8575873 0.8819382 0.8844922 0.9358101 0.9501426 :EIG00046: 0.9501426 1.1346900 1.2025915 1.2025915 1.2269892 :EIG00051: 1.2622098 1.2622098 1.4222086 1.4222086 1.4359938 :EIG00056: 1.4367551 1.4530528 1.5246073 1.5664180 1.8144884 :EIG00061: 1.8928246 1.9160791 1.9563612 1.9563612 1.9976384 :EIG00066: 1.9976384 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263006 0.298743 2.00000000 :BAN00027: 27 0.276191 0.319411 2.00000000 :BAN00028: 28 0.300590 0.351091 2.00000000 :BAN00029: 29 0.326233 0.382276 2.00000000 :BAN00030: 30 0.360657 0.421140 2.00000000 :BAN00031: 31 0.367006 0.464342 2.00000000 :BAN00032: 32 0.395203 0.473769 2.00000000 :BAN00033: 33 0.411088 0.493328 1.94993920 :BAN00034: 34 0.429418 0.503861 1.81214446 :BAN00035: 35 0.446081 0.571343 0.17847770 :BAN00036: 36 0.446830 0.629147 0.05943864 :BAN00037: 37 0.533328 0.682909 0.00000000 :BAN00038: 38 0.534698 0.714966 0.00000000 :BAN00039: 39 0.673643 0.815706 0.00000000 :BAN00040: 40 0.726058 0.865029 0.00000000 :BAN00041: 41 0.808641 0.942165 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97526 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2008 0.0286 2.1283 4.3193 0.0000 1.2668 1.2839 1.1746 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3750 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1250 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.694381 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537598 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846703 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184413341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314154683 Ry :2S 001: 2S -59.239550090 Ry :2PP001: 2P* -50.941637096 Ry :2P 001: 2P -50.024225140 Ry :3S 001: 3S -5.908809200 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.205 0.000 0.000 392.205 :1S 002: 1S -860.146689746 Ry :2S 002: 2S -108.279384825 Ry :2PP002: 2P* -96.635892263 Ry :2P 002: 2P -93.948614319 Ry :3S 002: 3S -13.036934837 Ry :3PP002: 3P* -9.125919293 Ry :3P 002: 3P -8.756888887 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955228195 Ry :2S 003: 2S -157.564290555 Ry :2PP003: 2P* -143.302738150 Ry :2P 003: 2P -138.274693943 Ry :3S 003: 3S -23.562491355 Ry :3PP003: 3P* -18.383705426 Ry :3P 003: 3P -17.612917164 Ry :3DD003: 3D* -8.525968556 Ry :3D 003: 3D -8.391464400 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939488 0.000000 14883.096662 14889.036150 :RTO002: 2 39.204192 0.000000 34991.543641 35030.747833 :RTO003: 3 135.883218 0.000000 59854.076777 59989.959995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0795474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466489 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0010060 for atom 1 spin 1) 0.0005555 :BIG check (qbig,qrms,qtot) 0.335D-03 0.480D-03 0.555D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06958 DISTAN 0.0001156 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003270 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9526 Expected 0.0212 Next 0.0199 All 0.9548 :INFO : Bounds 0.562D-01 0.200D+00 0.503D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.139 RED 0.953 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.562D-01 0.199D-01 :DIRP : |BROYD|= 0.340D-04 |PRATT|= 0.136D-03 ANGLE= 66.9 DEGREES :DIRB : |BROYD|= 0.975D-04 |PRATT|= 0.849D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466256 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.713 0.000 0.000 -115.713 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.713 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46591E+00 :EFG001: EFG = 1.48365 *10**21 V / m**2 V20 TOT/SRF= 1.28488 -0.02683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74183 0.00000 0.00000 -0.74183 0.00000 0.00000 0.00000 -0.74183 0.00000 0.00000 -0.74183 0.00000 0.00000 0.00000 1.48365 0.00000 0.00000 1.48365 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53646 *10**21 V / m**2 V20 TOT/SRF= 0.46459 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26823 0.00000 0.00000 -0.26823 0.00000 0.00000 0.00000 -0.26823 0.00000 0.00000 -0.26823 0.00000 0.00000 0.00000 0.53646 0.00000 0.00000 0.53646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63583 *10**21 V / m**2 V20 TOT/SRF= -2.28270 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 1.31792 0.00000 0.00000 1.31792 0.00000 0.00000 0.00000 -2.63583 0.00000 0.00000 -2.63583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.939 0.000 0.000 -507.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562417E-03 :DEN : DENSITY INTEGRALS = -8590.153733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07127 -0.37733 -0.69394 v5,v5c,v5x -1.07127 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76373 v5,v5c,v5x -1.78130 -1.01756 -0.76373 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198686 -3.4198686 -3.4142753 -3.4142753 -3.4123483 :EIG00006: -3.4111307 -2.0543789 -2.0435510 -2.0435510 -2.0434885 :EIG00011: -2.0434885 -2.0431321 -2.0429326 -2.0427300 -2.0425395 :EIG00016: -2.0421035 -2.0420700 -0.7357301 -0.7296018 -0.7296018 :EIG00021: -0.3698761 -0.2422939 0.1317242 0.2494453 0.2665776 :EIG00026: 0.2665776 0.3117944 0.3431037 0.3431037 0.4181530 :EIG00031: 0.4223618 0.4642519 0.4841447 0.4841447 0.5096704 :EIG00036: 0.6196686 0.6827664 0.6827664 0.7244035 0.7260589 :EIG00041: 0.8575879 0.8819383 0.8844918 0.9358104 0.9501429 :EIG00046: 0.9501429 1.1346895 1.2025918 1.2025918 1.2269895 :EIG00051: 1.2622100 1.2622100 1.4222086 1.4222086 1.4359935 :EIG00056: 1.4367552 1.4530527 1.5246074 1.5664185 1.8144881 :EIG00061: 1.8928248 1.9160795 1.9563615 1.9563615 1.9976383 :EIG00066: 1.9976383 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263006 0.298743 2.00000000 :BAN00027: 27 0.276191 0.319411 2.00000000 :BAN00028: 28 0.300590 0.351092 2.00000000 :BAN00029: 29 0.326233 0.382278 2.00000000 :BAN00030: 30 0.360657 0.421139 2.00000000 :BAN00031: 31 0.367006 0.464344 2.00000000 :BAN00032: 32 0.395204 0.473769 2.00000000 :BAN00033: 33 0.411088 0.493328 1.94993802 :BAN00034: 34 0.429418 0.503860 1.81214929 :BAN00035: 35 0.446082 0.571344 0.17847565 :BAN00036: 36 0.446831 0.629147 0.05943704 :BAN00037: 37 0.533329 0.682909 0.00000000 :BAN00038: 38 0.534699 0.714967 0.00000000 :BAN00039: 39 0.673643 0.815706 0.00000000 :BAN00040: 40 0.726059 0.865029 0.00000000 :BAN00041: 41 0.808641 0.942165 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97526 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2008 0.0286 2.1283 4.3193 0.0000 1.2668 1.2839 1.1746 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3750 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1250 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.693178 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537583 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846703 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576500 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184380568 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314154759 Ry :2S 001: 2S -59.239549668 Ry :2PP001: 2P* -50.941636743 Ry :2P 001: 2P -50.024224782 Ry :3S 001: 3S -5.908808243 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.221 0.000 0.000 392.221 :1S 002: 1S -860.146688743 Ry :2S 002: 2S -108.279383916 Ry :2PP002: 2P* -96.635891331 Ry :2P 002: 2P -93.948613389 Ry :3S 002: 3S -13.036934457 Ry :3PP002: 3P* -9.125918918 Ry :3P 002: 3P -8.756888523 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955228425 Ry :2S 003: 2S -157.564290439 Ry :2PP003: 2P* -143.302738099 Ry :2P 003: 2P -138.274693881 Ry :3S 003: 3S -23.562490710 Ry :3PP003: 3P* -18.383704790 Ry :3P 003: 3P -17.612916520 Ry :3DD003: 3D* -8.525967935 Ry :3D 003: 3D -8.391463776 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939487 0.000000 14883.096679 14889.036166 :RTO002: 2 39.204196 0.000000 34991.543623 35030.747819 :RTO003: 3 135.883204 0.000000 59854.076796 59989.960000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0795427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466256 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003698 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0010002 for atom 1 spin 1) 0.0005523 :BIG check (qbig,qrms,qtot) 0.333D-03 0.477D-03 0.552D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06955 DISTAN 0.0001147 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003245 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9920 Expected 0.0199 Next 0.0165 All 0.9921 :INFO : Bounds 0.566D-01 0.200D+00 0.607D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.184 RED 0.992 PRED 0.020 NEXT 0.016 :INFO : DMIXM and Projections 0.566D-01 0.165D-01 :DIRP : |BROYD|= 0.465D-04 |PRATT|= 0.138D-03 ANGLE= 80.8 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.849D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466277 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.718 0.000 0.000 -115.718 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.718 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.718000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.48434 *10**21 V / m**2 V20 TOT/SRF= 1.28548 -0.02683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74217 0.00000 0.00000 -0.74217 0.00000 0.00000 0.00000 -0.74217 0.00000 0.00000 -0.74217 0.00000 0.00000 0.00000 1.48434 0.00000 0.00000 1.48434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53696 *10**21 V / m**2 V20 TOT/SRF= 0.46502 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26848 0.00000 0.00000 -0.26848 0.00000 0.00000 0.00000 -0.26848 0.00000 0.00000 -0.26848 0.00000 0.00000 0.00000 0.53696 0.00000 0.00000 0.53696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63567 *10**21 V / m**2 V20 TOT/SRF= -2.28256 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31784 0.00000 0.00000 1.31784 0.00000 0.00000 0.00000 1.31784 0.00000 0.00000 1.31784 0.00000 0.00000 0.00000 -2.63567 0.00000 0.00000 -2.63567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.148 0.000 0.000 -508.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562732E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562732E-03 :DEN : DENSITY INTEGRALS = -8590.153891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07127 -0.37733 -0.69394 v5,v5c,v5x -1.07127 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76373 v5,v5c,v5x -1.78130 -1.01756 -0.76373 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198670 -3.4198670 -3.4142737 -3.4142737 -3.4123503 :EIG00006: -3.4111327 -2.0543760 -2.0435521 -2.0435521 -2.0434896 :EIG00011: -2.0434896 -2.0431329 -2.0429334 -2.0427312 -2.0425407 :EIG00016: -2.0421043 -2.0420708 -0.7357276 -0.7295989 -0.7295989 :EIG00021: -0.3698778 -0.2422954 0.1317238 0.2494450 0.2665764 :EIG00026: 0.2665764 0.3117950 0.3431023 0.3431023 0.4181524 :EIG00031: 0.4223606 0.4642531 0.4841439 0.4841439 0.5096720 :EIG00036: 0.6196707 0.6827664 0.6827664 0.7244031 0.7260587 :EIG00041: 0.8575876 0.8819397 0.8844906 0.9358129 0.9501439 :EIG00046: 0.9501439 1.1346893 1.2025917 1.2025917 1.2269902 :EIG00051: 1.2622095 1.2622095 1.4222087 1.4222087 1.4359931 :EIG00056: 1.4367555 1.4530514 1.5246079 1.5664180 1.8144875 :EIG00061: 1.8928244 1.9160818 1.9563616 1.9563616 1.9976379 :EIG00066: 1.9976379 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263005 0.298743 2.00000000 :BAN00027: 27 0.276190 0.319410 2.00000000 :BAN00028: 28 0.300590 0.351092 2.00000000 :BAN00029: 29 0.326233 0.382278 2.00000000 :BAN00030: 30 0.360656 0.421138 2.00000000 :BAN00031: 31 0.367005 0.464345 2.00000000 :BAN00032: 32 0.395203 0.473770 2.00000000 :BAN00033: 33 0.411087 0.493327 1.94993896 :BAN00034: 34 0.429417 0.503860 1.81215287 :BAN00035: 35 0.446083 0.571344 0.17847237 :BAN00036: 36 0.446830 0.629149 0.05943580 :BAN00037: 37 0.533329 0.682909 0.00000000 :BAN00038: 38 0.534699 0.714967 0.00000000 :BAN00039: 39 0.673642 0.815707 0.00000000 :BAN00040: 40 0.726059 0.865030 0.00000000 :BAN00041: 41 0.808642 0.942166 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97526 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2008 0.0286 2.1283 4.3193 0.0000 1.2668 1.2839 1.1746 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3750 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1250 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.692007 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537525 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846698 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184393227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314155253 Ry :2S 001: 2S -59.239548924 Ry :2PP001: 2P* -50.941636146 Ry :2P 001: 2P -50.024224172 Ry :3S 001: 3S -5.908807708 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.349 0.000 0.000 392.349 :1S 002: 1S -860.146687475 Ry :2S 002: 2S -108.279383157 Ry :2PP002: 2P* -96.635890461 Ry :2P 002: 2P -93.948612535 Ry :3S 002: 3S -13.036935424 Ry :3PP002: 3P* -9.125919890 Ry :3P 002: 3P -8.756889525 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955220339 Ry :2S 003: 2S -157.564283303 Ry :2PP003: 2P* -143.302730759 Ry :2P 003: 2P -138.274686576 Ry :3S 003: 3S -23.562486145 Ry :3PP003: 3P* -18.383700190 Ry :3P 003: 3P -17.612911977 Ry :3DD003: 3D* -8.525963252 Ry :3D 003: 3D -8.391459112 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939500 0.000000 14883.096691 14889.036191 :RTO002: 2 39.204232 0.000000 34991.543565 35030.747796 :RTO003: 3 135.883150 0.000000 59854.076688 59989.959838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641071 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0795441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466277 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003645 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0009913 for atom 1 spin 1) 0.0005454 :BIG check (qbig,qrms,qtot) 0.330D-03 0.472D-03 0.545D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06951 DISTAN 0.0001140 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003216 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9924 Expected 0.0165 Next 0.0167 All 0.9911 :INFO : Bounds 0.571D-01 0.200D+00 0.601D+01 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 4.229 RED 0.992 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.571D-01 0.167D-01 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.140D-03 ANGLE= 39.4 DEGREES :DIRB : |BROYD|= 0.939D-04 |PRATT|= 0.850D-03 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137223 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466290 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.799 0.000 0.000 -115.799 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.799 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.48482 *10**21 V / m**2 V20 TOT/SRF= 1.28589 -0.02683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74241 0.00000 0.00000 -0.74241 0.00000 0.00000 0.00000 -0.74241 0.00000 0.00000 -0.74241 0.00000 0.00000 0.00000 1.48482 0.00000 0.00000 1.48482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53676 *10**21 V / m**2 V20 TOT/SRF= 0.46485 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26838 0.00000 0.00000 -0.26838 0.00000 0.00000 0.00000 -0.26838 0.00000 0.00000 -0.26838 0.00000 0.00000 0.00000 0.53676 0.00000 0.00000 0.53676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.63564 *10**21 V / m**2 V20 TOT/SRF= -2.28253 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31782 0.00000 0.00000 1.31782 0.00000 0.00000 0.00000 1.31782 0.00000 0.00000 1.31782 0.00000 0.00000 0.00000 -2.63564 0.00000 0.00000 -2.63564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.145 0.000 0.000 -508.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103136E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103136E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067757E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067757E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562580E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562580E-03 :DEN : DENSITY INTEGRALS = -8590.153988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37733 -0.37733 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01756 -1.01756 :VZERO:v0,v0c,v0x -1.07127 -0.37733 -0.69394 v5,v5c,v5x -1.07127 -0.37733 -0.69394 :VZERY:v0,v0c,v0x -1.78130 -1.01756 -0.76373 v5,v5c,v5x -1.78130 -1.01756 -0.76373 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198645 -3.4198645 -3.4142712 -3.4142712 -3.4123507 :EIG00006: -3.4111331 -2.0543752 -2.0435524 -2.0435524 -2.0434898 :EIG00011: -2.0434898 -2.0431332 -2.0429337 -2.0427315 -2.0425410 :EIG00016: -2.0421046 -2.0420711 -0.7357272 -0.7295981 -0.7295981 :EIG00021: -0.3698780 -0.2422957 0.1317240 0.2494462 0.2665766 :EIG00026: 0.2665766 0.3117972 0.3431024 0.3431024 0.4181523 :EIG00031: 0.4223604 0.4642556 0.4841443 0.4841443 0.5096747 :EIG00036: 0.6196709 0.6827665 0.6827665 0.7244030 0.7260591 :EIG00041: 0.8575881 0.8819400 0.8844904 0.9358134 0.9501443 :EIG00046: 0.9501443 1.1346890 1.2025918 1.2025918 1.2269904 :EIG00051: 1.2622097 1.2622097 1.4222087 1.4222087 1.4359928 :EIG00056: 1.4367555 1.4530513 1.5246080 1.5664185 1.8144872 :EIG00061: 1.8928244 1.9160821 1.9563618 1.9563618 1.9976378 :EIG00066: 1.9976378 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263005 0.298743 2.00000000 :BAN00027: 27 0.276190 0.319410 2.00000000 :BAN00028: 28 0.300590 0.351093 2.00000000 :BAN00029: 29 0.326233 0.382280 2.00000000 :BAN00030: 30 0.360657 0.421138 2.00000000 :BAN00031: 31 0.367005 0.464348 2.00000000 :BAN00032: 32 0.395204 0.473770 2.00000000 :BAN00033: 33 0.411088 0.493328 1.94993755 :BAN00034: 34 0.429418 0.503860 1.81215672 :BAN00035: 35 0.446084 0.571345 0.17847050 :BAN00036: 36 0.446831 0.629149 0.05943523 :BAN00037: 37 0.533331 0.682909 0.00000000 :BAN00038: 38 0.534700 0.714967 0.00000000 :BAN00039: 39 0.673643 0.815707 0.00000000 :BAN00040: 40 0.726059 0.865031 0.00000000 :BAN00041: 41 0.808642 0.942166 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97526 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56805 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080427 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.2008 0.0286 2.1283 4.3193 0.0000 1.2668 1.2839 1.1746 2.4755 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3750 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2326 0.3819 0.2682 6.1249 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.691082 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814141 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595210.0215 0.0110 0.5281 1.0671 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4640 9.9590 -2.0429 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2777 1.5828 0.2693 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.537469 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846698 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2122 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.576460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184360065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314153410 Ry :2S 001: 2S -59.239546793 Ry :2PP001: 2P* -50.941634037 Ry :2P 001: 2P -50.024222062 Ry :3S 001: 3S -5.908806063 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.348 0.000 0.000 392.348 :1S 002: 1S -860.146687494 Ry :2S 002: 2S -108.279383223 Ry :2PP002: 2P* -96.635890517 Ry :2P 002: 2P -93.948612592 Ry :3S 002: 3S -13.036935676 Ry :3PP002: 3P* -9.125920145 Ry :3P 002: 3P -8.756889784 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955219397 Ry :2S 003: 2S -157.564282404 Ry :2PP003: 2P* -143.302729851 Ry :2P 003: 2P -138.274685669 Ry :3S 003: 3S -23.562485359 Ry :3PP003: 3P* -18.383699402 Ry :3P 003: 3P -17.612911191 Ry :3DD003: 3D* -8.525962458 Ry :3D 003: 3D -8.391458319 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939501 0.000000 14883.096678 14889.036179 :RTO002: 2 39.204246 0.000000 34991.543558 35030.747804 :RTO003: 3 135.883144 0.000000 59854.076685 59989.959829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3641171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0795355 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133317 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137223 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466290 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0009807 for atom 1 spin 1) 0.0005394 :BIG check (qbig,qrms,qtot) 0.327D-03 0.467D-03 0.539D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06950 DISTAN 0.0001128 :CHARG: CLM CHARGE TOTAL 5.99877 DISTAN 0.0003182 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.9898 Expected 0.0167 Next 0.1179 All 0.9895 :INFO : Bounds 0.577D-01 0.200D+00 0.848D+00 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 5.045 RED 0.990 PRED 0.017 NEXT 0.118 :INFO : DMIXM and Projections 0.577D-01 0.118D+00 :DIRP : |BROYD|= 0.260D-02 |PRATT|= 0.167D-03 ANGLE= 39.4 DEGREES :DIRB : |BROYD|= 0.895D-02 |PRATT|= 0.854D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786620 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136874 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.797 0.000 0.000 -115.797 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.797 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.797000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46588E+00 :EFG001: EFG = 1.53088 *10**21 V / m**2 V20 TOT/SRF= 1.32578 -0.02647 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76544 0.00000 0.00000 -0.76544 0.00000 0.00000 0.00000 -0.76544 0.00000 0.00000 -0.76544 0.00000 0.00000 0.00000 1.53088 0.00000 0.00000 1.53088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.51653 *10**21 V / m**2 V20 TOT/SRF= 0.44733 -0.00547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25827 0.00000 0.00000 -0.25827 0.00000 0.00000 0.00000 -0.25827 0.00000 0.00000 -0.25827 0.00000 0.00000 0.00000 0.51653 0.00000 0.00000 0.51653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28063E+00 :EFG003: EFG = -2.63258 *10**21 V / m**2 V20 TOT/SRF= -2.27988 -0.04143 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31629 0.00000 0.00000 1.31629 0.00000 0.00000 0.00000 1.31629 0.00000 0.00000 1.31629 0.00000 0.00000 0.00000 -2.63258 0.00000 0.00000 -2.63258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.382 0.000 0.000 -507.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110115E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110115E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066893E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066893E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549135E-03 :DEN : DENSITY INTEGRALS = -8590.162094 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37722 -0.37722 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37722 -0.69398 v5,v5c,v5x -1.07120 -0.37722 -0.69398 :VZERY:v0,v0c,v0x -1.78131 -1.01763 -0.76369 v5,v5c,v5x -1.78131 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4196214 -3.4196214 -3.4140273 -3.4140273 -3.4123909 :EIG00006: -3.4111733 -2.0543140 -2.0435784 -2.0435784 -2.0435159 :EIG00011: -2.0435159 -2.0431672 -2.0429677 -2.0427568 -2.0425664 :EIG00016: -2.0421378 -2.0421043 -0.7356927 -0.7295320 -0.7295320 :EIG00021: -0.3698920 -0.2423140 0.1317422 0.2495594 0.2665976 :EIG00026: 0.2665976 0.3120103 0.3431135 0.3431135 0.4181466 :EIG00031: 0.4223453 0.4644951 0.4841870 0.4841870 0.5099374 :EIG00036: 0.6196773 0.6827809 0.6827809 0.7243894 0.7260940 :EIG00041: 0.8576433 0.8819579 0.8844681 0.9358607 0.9501770 :EIG00046: 0.9501770 1.1346536 1.2026051 1.2026051 1.2270051 :EIG00051: 1.2622280 1.2622280 1.4222118 1.4222118 1.4359649 :EIG00056: 1.4367548 1.4530464 1.5246142 1.5664667 1.8144591 :EIG00061: 1.8928296 1.9161080 1.9563859 1.9563859 1.9976348 :EIG00066: 1.9976348 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263025 0.298764 2.00000000 :BAN00027: 27 0.276206 0.319415 2.00000000 :BAN00028: 28 0.300639 0.351191 2.00000000 :BAN00029: 29 0.326270 0.382441 2.00000000 :BAN00030: 30 0.360721 0.421138 2.00000000 :BAN00031: 31 0.367046 0.464588 2.00000000 :BAN00032: 32 0.395280 0.473814 2.00000000 :BAN00033: 33 0.411135 0.493371 1.94979737 :BAN00034: 34 0.429464 0.503855 1.81252957 :BAN00035: 35 0.446215 0.571400 0.17829567 :BAN00036: 36 0.446905 0.629158 0.05937740 :BAN00037: 37 0.533467 0.682924 0.00000000 :BAN00038: 38 0.534833 0.715021 0.00000000 :BAN00039: 39 0.673675 0.815719 0.00000000 :BAN00040: 40 0.726094 0.865069 0.00000000 :BAN00041: 41 0.808652 0.942184 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97533 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079593 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3960 6.4476 6.1999 0.0286 2.1283 4.3193 0.0000 1.2673 1.2827 1.1739 2.4760 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3042 0.2327 0.3819 0.2682 6.1241 0.4011 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.602423 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595510.0216 0.0110 0.5282 1.0673 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4641 9.9590 -2.0430 0.0003 -2.0027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2778 1.5831 0.2693 0.0626 0.3836 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.532568 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846727 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2719 0.2122 0.3385 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.574955 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181266137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5364757272 = 26.2175730904 sum_i Sigma_oo(i)*n(i)/2= 82.1935553954 *n/2= 82.189197201 :EORB -0.683937501714 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.313984552 Ry :2S 001: 2S -59.239351328 Ry :2PP001: 2P* -50.941440813 Ry :2P 001: 2P -50.024028654 Ry :3S 001: 3S -5.908650119 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.981 0.000 0.000 391.981 :1S 002: 1S -860.146709099 Ry :2S 002: 2S -108.279405204 Ry :2PP002: 2P* -96.635912369 Ry :2P 002: 2P -93.948634460 Ry :3S 002: 3S -13.036963939 Ry :3PP002: 3P* -9.125948574 Ry :3P 002: 3P -8.756918398 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955162937 Ry :2S 003: 2S -157.564224059 Ry :2PP003: 2P* -143.302671833 Ry :2P 003: 2P -138.274627597 Ry :3S 003: 3S -23.562424220 Ry :3PP003: 3P* -18.383638282 Ry :3P 003: 3P -17.612849993 Ry :3DD003: 3D* -8.525901288 Ry :3D 003: 3D -8.391397121 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.939541 0.000000 14883.095598 14889.035140 :RTO002: 2 39.205544 0.000000 34991.543277 35030.748821 :RTO003: 3 135.882686 0.000000 59854.076868 59989.959555 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787019 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786620 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136874 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000283 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000722 :DIS : CHARGE DISTANCE ( 0.0000750 for atom 1 spin 1) 0.0000558 :BIG check (qbig,qrms,qtot) 0.250D-04 0.425D-04 0.558D-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 13.06869 DISTAN 0.0000449 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0000250 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.2867 Expected 0.1179 Next 0.9948 All 0.1011 :INFO : Bounds 0.115D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.287 PRED 0.118 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.856D-04 |PRATT|= 0.960D-04 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.150D-03 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136862 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.915555 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.401 0.000 0.000 -115.401 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.401 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.401000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46588E+00 :EFG001: EFG = 1.53231 *10**21 V / m**2 V20 TOT/SRF= 1.32702 -0.02646 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76615 0.00000 0.00000 -0.76615 0.00000 0.00000 0.00000 -0.76615 0.00000 0.00000 -0.76615 0.00000 0.00000 0.00000 1.53231 0.00000 0.00000 1.53231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.51668 *10**21 V / m**2 V20 TOT/SRF= 0.44745 -0.00547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25834 0.00000 0.00000 -0.25834 0.00000 0.00000 0.00000 -0.25834 0.00000 0.00000 -0.25834 0.00000 0.00000 0.00000 0.51668 0.00000 0.00000 0.51668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28062E+00 :EFG003: EFG = -2.63182 *10**21 V / m**2 V20 TOT/SRF= -2.27923 -0.04144 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31591 0.00000 0.00000 1.31591 0.00000 0.00000 0.00000 1.31591 0.00000 0.00000 1.31591 0.00000 0.00000 0.00000 -2.63182 0.00000 0.00000 -2.63182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.503 0.000 0.000 -507.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067041E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9548395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9548395E-03 :DEN : DENSITY INTEGRALS = -8590.161510 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37723 -0.37723 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37723 -0.69398 v5,v5c,v5x -1.07121 -0.37723 -0.69398 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4196194 -3.4196194 -3.4140253 -3.4140253 -3.4123917 :EIG00006: -3.4111742 -2.0543208 -2.0435814 -2.0435814 -2.0435188 :EIG00011: -2.0435188 -2.0431701 -2.0429706 -2.0427597 -2.0425693 :EIG00016: -2.0421407 -2.0421073 -0.7356979 -0.7295390 -0.7295390 :EIG00021: -0.3698910 -0.2423136 0.1317421 0.2495620 0.2665990 :EIG00026: 0.2665990 0.3120138 0.3431149 0.3431149 0.4181465 :EIG00031: 0.4223460 0.4644981 0.4841883 0.4841883 0.5099402 :EIG00036: 0.6196727 0.6827804 0.6827804 0.7243891 0.7260942 :EIG00041: 0.8576450 0.8819548 0.8844692 0.9358551 0.9501748 :EIG00046: 0.9501748 1.1346530 1.2026055 1.2026055 1.2270037 :EIG00051: 1.2622275 1.2622275 1.4222118 1.4222118 1.4359654 :EIG00056: 1.4367546 1.4530461 1.5246137 1.5664680 1.8144597 :EIG00061: 1.8928303 1.9161029 1.9563853 1.9563853 1.9976348 :EIG00066: 1.9976348 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263026 0.298765 2.00000000 :BAN00027: 27 0.276207 0.319416 2.00000000 :BAN00028: 28 0.300640 0.351194 2.00000000 :BAN00029: 29 0.326271 0.382443 2.00000000 :BAN00030: 30 0.360723 0.421139 2.00000000 :BAN00031: 31 0.367048 0.464591 2.00000000 :BAN00032: 32 0.395282 0.473814 2.00000000 :BAN00033: 33 0.411136 0.493372 1.94979393 :BAN00034: 34 0.429465 0.503855 1.81253293 :BAN00035: 35 0.446217 0.571400 0.17829622 :BAN00036: 36 0.446906 0.629153 0.05937692 :BAN00037: 37 0.533468 0.682923 0.00000000 :BAN00038: 38 0.534834 0.715021 0.00000000 :BAN00039: 39 0.673676 0.815718 0.00000000 :BAN00040: 40 0.726094 0.865067 0.00000000 :BAN00041: 41 0.808650 0.942181 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97533 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56848 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.077235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1972 0.0286 2.1285 4.3194 0.0000 1.2693 1.2810 1.1739 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1214 0.4013 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.540310 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0216 0.0110 0.5284 1.0678 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4641 9.9590 -2.0430 0.0003 -2.0027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5839 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.534207 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2185 0.0095 1.8745 3.7422 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566117 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.178385806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.313994478 Ry :2S 001: 2S -59.239357680 Ry :2PP001: 2P* -50.941447734 Ry :2P 001: 2P -50.024035524 Ry :3S 001: 3S -5.908649359 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.073 0.000 0.000 392.073 :1S 002: 1S -860.146715652 Ry :2S 002: 2S -108.279410974 Ry :2PP002: 2P* -96.635918290 Ry :2P 002: 2P -93.948640361 Ry :3S 002: 3S -13.036967164 Ry :3PP002: 3P* -9.125951755 Ry :3P 002: 3P -8.756921520 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955170553 Ry :2S 003: 2S -157.564231474 Ry :2PP003: 2P* -143.302679279 Ry :2P 003: 2P -138.274635038 Ry :3S 003: 3S -23.562431441 Ry :3PP003: 3P* -18.383645507 Ry :3P 003: 3P -17.612857215 Ry :3DD003: 3D* -8.525908515 Ry :3D 003: 3D -8.391404347 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941646 0.000000 14883.095793 14889.037439 :RTO002: 2 39.208971 0.000000 34991.543358 35030.752330 :RTO003: 3 135.884564 0.000000 59854.076875 59989.961439 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3676699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0763442 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8144969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471434 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136862 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016981 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007550 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003099 :DIS : CHARGE DISTANCE ( 0.0016981 for atom 1 spin 1) 0.0010432 :BIG check (qbig,qrms,qtot) 0.566D-03 0.837D-03 0.104D-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 13.06877 DISTAN 0.0001477 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004086 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 11.7810 Expected 0.9948 Next 0.0739 All 12.7121 :INFO : Bounds 0.503D-01 0.200D+00 0.135D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.192 RED 11.781 PRED 0.995 NEXT 0.074 :INFO : DMIXM and Projections 0.503D-01 0.739D-01 :DIRP : |BROYD|= 0.827D-04 |PRATT|= 0.158D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.356D-03 |PRATT|= 0.950D-03 ANGLE= 65.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136898 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467431 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.430 0.000 0.000 -115.430 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.430 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.430000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46588E+00 :EFG001: EFG = 1.53004 *10**21 V / m**2 V20 TOT/SRF= 1.32505 -0.02648 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76502 0.00000 0.00000 -0.76502 0.00000 0.00000 0.00000 -0.76502 0.00000 0.00000 -0.76502 0.00000 0.00000 0.00000 1.53004 0.00000 0.00000 1.53004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.51765 *10**21 V / m**2 V20 TOT/SRF= 0.44830 -0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25882 0.00000 0.00000 -0.25882 0.00000 0.00000 0.00000 -0.25882 0.00000 0.00000 -0.25882 0.00000 0.00000 0.00000 0.51765 0.00000 0.00000 0.51765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28062E+00 :EFG003: EFG = -2.63232 *10**21 V / m**2 V20 TOT/SRF= -2.27965 -0.04145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31616 0.00000 0.00000 1.31616 0.00000 0.00000 0.00000 1.31616 0.00000 0.00000 1.31616 0.00000 0.00000 0.00000 -2.63232 0.00000 0.00000 -2.63232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.533 0.000 0.000 -507.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109801E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109801E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066988E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4066988E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9549811E-03 :DEN : DENSITY INTEGRALS = -8590.161347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37723 -0.37723 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07121 -0.37723 -0.69398 v5,v5c,v5x -1.07121 -0.37723 -0.69398 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4196341 -3.4196341 -3.4140400 -3.4140400 -3.4123943 :EIG00006: -3.4111768 -2.0543186 -2.0435778 -2.0435778 -2.0435153 :EIG00011: -2.0435153 -2.0431662 -2.0429667 -2.0427562 -2.0425658 :EIG00016: -2.0421369 -2.0421034 -0.7356957 -0.7295369 -0.7295369 :EIG00021: -0.3698910 -0.2423130 0.1317413 0.2495545 0.2665953 :EIG00026: 0.2665953 0.3120005 0.3431124 0.3431124 0.4181442 :EIG00031: 0.4223429 0.4644835 0.4841834 0.4841834 0.5099247 :EIG00036: 0.6196758 0.6827790 0.6827790 0.7243900 0.7260925 :EIG00041: 0.8576407 0.8819561 0.8844682 0.9358570 0.9501749 :EIG00046: 0.9501749 1.1346544 1.2026047 1.2026047 1.2270042 :EIG00051: 1.2622270 1.2622270 1.4222114 1.4222114 1.4359664 :EIG00056: 1.4367549 1.4530461 1.5246136 1.5664644 1.8144603 :EIG00061: 1.8928295 1.9161054 1.9563847 1.9563847 1.9976345 :EIG00066: 1.9976345 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263022 0.298763 2.00000000 :BAN00027: 27 0.276204 0.319414 2.00000000 :BAN00028: 28 0.300636 0.351186 2.00000000 :BAN00029: 29 0.326267 0.382432 2.00000000 :BAN00030: 30 0.360717 0.421135 2.00000000 :BAN00031: 31 0.367043 0.464576 2.00000000 :BAN00032: 32 0.395275 0.473812 2.00000000 :BAN00033: 33 0.411131 0.493367 1.94980433 :BAN00034: 34 0.429460 0.503853 1.81251698 :BAN00035: 35 0.446209 0.571396 0.17830246 :BAN00036: 36 0.446899 0.629156 0.05937623 :BAN00037: 37 0.533459 0.682922 0.00000000 :BAN00038: 38 0.534825 0.715018 0.00000000 :BAN00039: 39 0.673673 0.815718 0.00000000 :BAN00040: 40 0.726092 0.865066 0.00000000 :BAN00041: 41 0.808651 0.942182 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97532 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56847 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.077304 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1973 0.0286 2.1285 4.3194 0.0000 1.2692 1.2810 1.1739 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1215 0.4012 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.544000 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0216 0.0110 0.5284 1.0678 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4641 9.9590 -2.0430 0.0003 -2.0027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5839 0.2693 0.0626 0.3838 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.534593 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2185 0.0095 1.8745 3.7422 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.178549814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314002392 Ry :2S 001: 2S -59.239368298 Ry :2PP001: 2P* -50.941458028 Ry :2P 001: 2P -50.024045846 Ry :3S 001: 3S -5.908660285 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.078 0.000 0.000 392.078 :1S 002: 1S -860.146710126 Ry :2S 002: 2S -108.279405877 Ry :2PP002: 2P* -96.635913111 Ry :2P 002: 2P -93.948635194 Ry :3S 002: 3S -13.036963339 Ry :3PP002: 3P* -9.125947948 Ry :3P 002: 3P -8.756917742 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955168930 Ry :2S 003: 2S -157.564229580 Ry :2PP003: 2P* -143.302677442 Ry :2P 003: 2P -138.274633191 Ry :3S 003: 3S -23.562428985 Ry :3PP003: 3P* -18.383643061 Ry :3P 003: 3P -17.612854762 Ry :3DD003: 3D* -8.525906098 Ry :3D 003: 3D -8.391401927 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941670 0.000000 14883.095788 14889.037458 :RTO002: 2 39.208884 0.000000 34991.543320 35030.752204 :RTO003: 3 135.884486 0.000000 59854.076893 59989.961379 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3675917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0764133 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8144725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471320 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136898 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467431 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007300 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003014 :DIS : CHARGE DISTANCE ( 0.0016339 for atom 1 spin 1) 0.0010058 :BIG check (qbig,qrms,qtot) 0.545D-03 0.806D-03 0.101D-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 13.06874 DISTAN 0.0001433 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003925 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.9653 Expected 0.0739 Next 0.0762 All 0.9607 :INFO : Bounds 0.523D-01 0.200D+00 0.131D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 0.965 PRED 0.074 NEXT 0.076 :INFO : DMIXM and Projections 0.523D-01 0.762D-01 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.159D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.950D-03 ANGLE= 115.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786626 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136869 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912746 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.455 0.000 0.000 -115.455 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.455 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.455000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46588E+00 :EFG001: EFG = 1.53090 *10**21 V / m**2 V20 TOT/SRF= 1.32580 -0.02647 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76545 0.00000 0.00000 -0.76545 0.00000 0.00000 0.00000 -0.76545 0.00000 0.00000 -0.76545 0.00000 0.00000 0.00000 1.53090 0.00000 0.00000 1.53090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.51732 *10**21 V / m**2 V20 TOT/SRF= 0.44801 -0.00546 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25866 0.00000 0.00000 -0.25866 0.00000 0.00000 0.00000 -0.25866 0.00000 0.00000 -0.25866 0.00000 0.00000 0.00000 0.51732 0.00000 0.00000 0.51732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28062E+00 :EFG003: EFG = -2.63186 *10**21 V / m**2 V20 TOT/SRF= -2.27926 -0.04145 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31593 0.00000 0.00000 1.31593 0.00000 0.00000 0.00000 1.31593 0.00000 0.00000 1.31593 0.00000 0.00000 0.00000 -2.63186 0.00000 0.00000 -2.63186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.520 0.000 0.000 -507.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067092E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9548691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9548691E-03 :DEN : DENSITY INTEGRALS = -8590.161176 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37724 -0.37724 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07122 -0.37724 -0.69398 v5,v5c,v5x -1.07122 -0.37724 -0.69398 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4196268 -3.4196268 -3.4140326 -3.4140326 -3.4123898 :EIG00006: -3.4111723 -2.0543241 -2.0435809 -2.0435809 -2.0435183 :EIG00011: -2.0435183 -2.0431694 -2.0429699 -2.0427592 -2.0425688 :EIG00016: -2.0421400 -2.0421066 -0.7357001 -0.7295425 -0.7295425 :EIG00021: -0.3698902 -0.2423128 0.1317416 0.2495589 0.2665989 :EIG00026: 0.2665989 0.3120077 0.3431150 0.3431150 0.4181471 :EIG00031: 0.4223472 0.4644911 0.4841875 0.4841875 0.5099323 :EIG00036: 0.6196715 0.6827799 0.6827799 0.7243895 0.7260931 :EIG00041: 0.8576437 0.8819535 0.8844704 0.9358523 0.9501733 :EIG00046: 0.9501733 1.1346541 1.2026051 1.2026051 1.2270028 :EIG00051: 1.2622269 1.2622269 1.4222118 1.4222118 1.4359664 :EIG00056: 1.4367546 1.4530463 1.5246134 1.5664668 1.8144608 :EIG00061: 1.8928304 1.9161010 1.9563844 1.9563844 1.9976350 :EIG00066: 1.9976350 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263026 0.298764 2.00000000 :BAN00027: 27 0.276207 0.319416 2.00000000 :BAN00028: 28 0.300639 0.351191 2.00000000 :BAN00029: 29 0.326270 0.382439 2.00000000 :BAN00030: 30 0.360721 0.421140 2.00000000 :BAN00031: 31 0.367047 0.464584 2.00000000 :BAN00032: 32 0.395280 0.473812 2.00000000 :BAN00033: 33 0.411135 0.493371 1.94979744 :BAN00034: 34 0.429464 0.503856 1.81252087 :BAN00035: 35 0.446213 0.571399 0.17830241 :BAN00036: 36 0.446904 0.629152 0.05937927 :BAN00037: 37 0.533465 0.682923 0.00000000 :BAN00038: 38 0.534830 0.715020 0.00000000 :BAN00039: 39 0.673675 0.815717 0.00000000 :BAN00040: 40 0.726093 0.865065 0.00000000 :BAN00041: 41 0.808650 0.942180 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97533 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56848 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.077256 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1972 0.0286 2.1285 4.3194 0.0000 1.2692 1.2810 1.1739 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1214 0.4012 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.543202 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0216 0.0110 0.5284 1.0678 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4641 9.9590 -2.0430 0.0003 -2.0027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5839 0.2694 0.0626 0.3838 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.534346 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2185 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566185 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.178483098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314000954 Ry :2S 001: 2S -59.239364566 Ry :2PP001: 2P* -50.941454622 Ry :2P 001: 2P -50.024042411 Ry :3S 001: 3S -5.908653870 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.082 0.000 0.000 392.082 :1S 002: 1S -860.146715692 Ry :2S 002: 2S -108.279410915 Ry :2PP002: 2P* -96.635918251 Ry :2P 002: 2P -93.948640320 Ry :3S 002: 3S -13.036966640 Ry :3PP002: 3P* -9.125951219 Ry :3P 002: 3P -8.756920973 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955173920 Ry :2S 003: 2S -157.564234880 Ry :2PP003: 2P* -143.302682679 Ry :2P 003: 2P -138.274638439 Ry :3S 003: 3S -23.562434867 Ry :3PP003: 3P* -18.383648933 Ry :3P 003: 3P -17.612860643 Ry :3DD003: 3D* -8.525911946 Ry :3D 003: 3D -8.391407779 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941636 0.000000 14883.095854 14889.037490 :RTO002: 2 39.208932 0.000000 34991.543374 35030.752307 :RTO003: 3 135.884602 0.000000 59854.076869 59989.961471 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3676451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0763651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8144876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786626 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136869 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003153 :DIS : CHARGE DISTANCE ( 0.0016744 for atom 1 spin 1) 0.0010309 :BIG check (qbig,qrms,qtot) 0.558D-03 0.826D-03 0.103D-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 13.06881 DISTAN 0.0001456 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004015 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.0195 Expected 0.0762 Next 0.0631 All 1.0228 :INFO : Bounds 0.511D-01 0.200D+00 0.159D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.183 RED 1.019 PRED 0.076 NEXT 0.063 :INFO : DMIXM and Projections 0.511D-01 0.631D-01 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.158D-03 ANGLE= 111.0 DEGREES :DIRB : |BROYD|= 0.352D-03 |PRATT|= 0.950D-03 ANGLE= 109.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685541 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.438 0.000 0.000 -115.438 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.438 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.53373 *10**21 V / m**2 V20 TOT/SRF= 1.32825 -0.02645 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76686 0.00000 0.00000 -0.76686 0.00000 0.00000 0.00000 -0.76686 0.00000 0.00000 -0.76686 0.00000 0.00000 0.00000 1.53373 0.00000 0.00000 1.53373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.51654 *10**21 V / m**2 V20 TOT/SRF= 0.44734 -0.00547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25827 0.00000 0.00000 -0.25827 0.00000 0.00000 0.00000 -0.25827 0.00000 0.00000 -0.25827 0.00000 0.00000 0.00000 0.51654 0.00000 0.00000 0.51654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28061E+00 :EFG003: EFG = -2.63117 *10**21 V / m**2 V20 TOT/SRF= -2.27866 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31559 0.00000 0.00000 1.31559 0.00000 0.00000 0.00000 1.31559 0.00000 0.00000 1.31559 0.00000 0.00000 0.00000 -2.63117 0.00000 0.00000 -2.63117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.435 0.000 0.000 -507.435 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067351E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067351E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9546755E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9546755E-03 :DEN : DENSITY INTEGRALS = -8590.160673 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07123 -0.37725 -0.69398 v5,v5c,v5x -1.07123 -0.37725 -0.69398 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4196131 -3.4196131 -3.4140190 -3.4140190 -3.4123864 :EIG00006: -3.4111689 -2.0543357 -2.0435855 -2.0435855 -2.0435229 :EIG00011: -2.0435229 -2.0431744 -2.0429750 -2.0427637 -2.0425733 :EIG00016: -2.0421451 -2.0421116 -0.7357097 -0.7295545 -0.7295545 :EIG00021: -0.3698876 -0.2423118 0.1317425 0.2495693 0.2666049 :EIG00026: 0.2666049 0.3120233 0.3431200 0.3431200 0.4181496 :EIG00031: 0.4223521 0.4645066 0.4841944 0.4841944 0.5099477 :EIG00036: 0.6196610 0.6827798 0.6827798 0.7243886 0.7260947 :EIG00041: 0.8576502 0.8819474 0.8844740 0.9358415 0.9501699 :EIG00046: 0.9501699 1.1346523 1.2026062 1.2026062 1.2269996 :EIG00051: 1.2622272 1.2622272 1.4222119 1.4222119 1.4359659 :EIG00056: 1.4367539 1.4530474 1.5246124 1.5664718 1.8144618 :EIG00061: 1.8928332 1.9160908 1.9563844 1.9563844 1.9976360 :EIG00066: 1.9976360 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263032 0.298768 2.00000000 :BAN00027: 27 0.276212 0.319421 2.00000000 :BAN00028: 28 0.300645 0.351202 2.00000000 :BAN00029: 29 0.326276 0.382452 2.00000000 :BAN00030: 30 0.360729 0.421145 2.00000000 :BAN00031: 31 0.367055 0.464599 2.00000000 :BAN00032: 32 0.395287 0.473813 2.00000000 :BAN00033: 33 0.411142 0.493378 1.94977909 :BAN00034: 34 0.429470 0.503857 1.81252782 :BAN00035: 35 0.446222 0.571402 0.17829609 :BAN00036: 36 0.446913 0.629142 0.05937912 :BAN00037: 37 0.533475 0.682923 0.00000000 :BAN00038: 38 0.534840 0.715023 0.00000000 :BAN00039: 39 0.673678 0.815716 0.00000000 :BAN00040: 40 0.726095 0.865062 0.00000000 :BAN00041: 41 0.808648 0.942176 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97533 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56848 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.077168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1971 0.0286 2.1285 4.3194 0.0000 1.2692 1.2809 1.1739 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1213 0.4013 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.540222 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596310.0216 0.0110 0.5285 1.0678 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1005 -0.2782 0.0124 -0.4641 9.9590 -2.0430 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5839 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.533963 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2186 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566348 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.178367951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314009900 Ry :2S 001: 2S -59.239367020 Ry :2PP001: 2P* -50.941458079 Ry :2P 001: 2P -50.024045776 Ry :3S 001: 3S -5.908644002 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.057 0.000 0.000 392.057 :1S 002: 1S -860.146722945 Ry :2S 002: 2S -108.279417523 Ry :2PP002: 2P* -96.635924964 Ry :2P 002: 2P -93.948647019 Ry :3S 002: 3S -13.036971692 Ry :3PP002: 3P* -9.125956232 Ry :3P 002: 3P -8.756925944 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955186472 Ry :2S 003: 2S -157.564247228 Ry :2PP003: 2P* -143.302695074 Ry :2P 003: 2P -138.274650826 Ry :3S 003: 3S -23.562446637 Ry :3PP003: 3P* -18.383660714 Ry :3P 003: 3P -17.612872413 Ry :3DD003: 3D* -8.525923760 Ry :3D 003: 3D -8.391419589 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941548 0.000000 14883.096127 14889.037675 :RTO002: 2 39.209020 0.000000 34991.543398 35030.752417 :RTO003: 3 135.884804 0.000000 59854.076864 59989.961668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3677408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0762773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685541 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007744 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003423 :DIS : CHARGE DISTANCE ( 0.0017448 for atom 1 spin 1) 0.0010761 :BIG check (qbig,qrms,qtot) 0.582D-03 0.861D-03 0.108D-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 13.06894 DISTAN 0.0001521 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004169 :REDuction and DMIX in Broyd: 1.0979 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 1.0415 Expected 0.0631 Next 0.0420 All 1.0385 :INFO : Bounds 0.493D-01 0.200D+00 0.238D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.179 RED 1.042 PRED 0.063 NEXT 0.042 :INFO : DMIXM and Projections 0.493D-01 0.420D-01 :DIRP : |BROYD|= 0.376D-03 |PRATT|= 0.159D-03 ANGLE= 115.8 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.950D-03 ANGLE= 112.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787186 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136603 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467142 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.378 0.000 0.000 -115.378 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.378 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.378000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46593E+00 :EFG001: EFG = 1.54091 *10**21 V / m**2 V20 TOT/SRF= 1.33447 -0.02637 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77046 0.00000 0.00000 -0.77046 0.00000 0.00000 0.00000 -0.77046 0.00000 0.00000 -0.77046 0.00000 0.00000 0.00000 1.54091 0.00000 0.00000 1.54091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.51392 *10**21 V / m**2 V20 TOT/SRF= 0.44507 -0.00549 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25696 0.00000 0.00000 -0.25696 0.00000 0.00000 0.00000 -0.25696 0.00000 0.00000 -0.25696 0.00000 0.00000 0.00000 0.51392 0.00000 0.00000 0.51392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.62974 *10**21 V / m**2 V20 TOT/SRF= -2.27742 -0.04149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31487 0.00000 0.00000 1.31487 0.00000 0.00000 0.00000 1.31487 0.00000 0.00000 1.31487 0.00000 0.00000 0.00000 -2.62974 0.00000 0.00000 -2.62974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.225 0.000 0.000 -507.225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9540971E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9540971E-03 :DEN : DENSITY INTEGRALS = -8590.159630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37729 -0.37729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07126 -0.37729 -0.69398 v5,v5c,v5x -1.07126 -0.37729 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4195780 -3.4195780 -3.4139839 -3.4139839 -3.4123793 :EIG00006: -3.4111618 -2.0543597 -2.0435978 -2.0435978 -2.0435352 :EIG00011: -2.0435352 -2.0431882 -2.0429887 -2.0427758 -2.0425853 :EIG00016: -2.0421588 -2.0421253 -0.7357298 -0.7295797 -0.7295797 :EIG00021: -0.3698825 -0.2423110 0.1317448 0.2495951 0.2666190 :EIG00026: 0.2666190 0.3120630 0.3431312 0.3431312 0.4181551 :EIG00031: 0.4223628 0.4645463 0.4842108 0.4842108 0.5099872 :EIG00036: 0.6196363 0.6827791 0.6827791 0.7243859 0.7260983 :EIG00041: 0.8576657 0.8819336 0.8844815 0.9358183 0.9501633 :EIG00046: 0.9501633 1.1346472 1.2026086 1.2026086 1.2269919 :EIG00051: 1.2622281 1.2622281 1.4222123 1.4222123 1.4359638 :EIG00056: 1.4367521 1.4530498 1.5246099 1.5664838 1.8144634 :EIG00061: 1.8928401 1.9160677 1.9563848 1.9563848 1.9976384 :EIG00066: 1.9976384 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263046 0.298775 2.00000000 :BAN00027: 27 0.276223 0.319430 2.00000000 :BAN00028: 28 0.300660 0.351230 2.00000000 :BAN00029: 29 0.326288 0.382484 2.00000000 :BAN00030: 30 0.360749 0.421151 2.00000000 :BAN00031: 31 0.367074 0.464639 2.00000000 :BAN00032: 32 0.395305 0.473815 2.00000000 :BAN00033: 33 0.411159 0.493395 1.94974381 :BAN00034: 34 0.429484 0.503861 1.81257703 :BAN00035: 35 0.446244 0.571410 0.17829492 :BAN00036: 36 0.446933 0.629119 0.05938424 :BAN00037: 37 0.533500 0.682922 0.00000000 :BAN00038: 38 0.534865 0.715030 0.00000000 :BAN00039: 39 0.673684 0.815712 0.00000000 :BAN00040: 40 0.726098 0.865055 0.00000000 :BAN00041: 41 0.808644 0.942165 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97535 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56850 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1969 0.0286 2.1285 4.3194 0.0000 1.2693 1.2808 1.1738 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1212 0.4013 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.531940 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596310.0216 0.0110 0.5285 1.0678 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1006 -0.2782 0.0124 -0.4642 9.9590 -2.0430 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5840 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.533000 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847283 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2186 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566675 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.178078874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314031250 Ry :2S 001: 2S -59.239372043 Ry :2PP001: 2P* -50.941465587 Ry :2P 001: 2P -50.024053057 Ry :3S 001: 3S -5.908619018 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.985 0.000 0.000 391.985 :1S 002: 1S -860.146739846 Ry :2S 002: 2S -108.279433247 Ry :2PP002: 2P* -96.635940855 Ry :2P 002: 2P -93.948662887 Ry :3S 002: 3S -13.036985128 Ry :3PP002: 3P* -9.125969587 Ry :3P 002: 3P -8.756939228 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955209886 Ry :2S 003: 2S -157.564270785 Ry :2PP003: 2P* -143.302718632 Ry :2P 003: 2P -138.274674384 Ry :3S 003: 3S -23.562469860 Ry :3PP003: 3P* -18.383683954 Ry :3P 003: 3P -17.612895651 Ry :3DD003: 3D* -8.525947067 Ry :3D 003: 3D -8.391442896 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941336 0.000000 14883.096764 14889.038100 :RTO002: 2 39.209279 0.000000 34991.543397 35030.752676 :RTO003: 3 135.885228 0.000000 59854.076797 59989.962025 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3679776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0760578 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787186 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136603 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467142 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004020 :DIS : CHARGE DISTANCE ( 0.0019256 for atom 1 spin 1) 0.0011930 :BIG check (qbig,qrms,qtot) 0.642D-03 0.951D-03 0.119D-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 13.06927 DISTAN 0.0001709 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004584 :REDuction and DMIX in Broyd: 1.0976 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.1115 Expected 0.0420 Next 0.0315 All 1.1001 :INFO : Bounds 0.448D-01 0.200D+00 0.317D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 4.170 RED 1.112 PRED 0.042 NEXT 0.032 :INFO : DMIXM and Projections 0.448D-01 0.315D-01 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.162D-03 ANGLE= 118.5 DEGREES :DIRB : |BROYD|= 0.452D-03 |PRATT|= 0.950D-03 ANGLE= 119.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136494 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.240 0.000 0.000 -115.240 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.240 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.240000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46593E+00 :EFG001: EFG = 1.54173 *10**21 V / m**2 V20 TOT/SRF= 1.33517 -0.02635 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77086 0.00000 0.00000 -0.77086 0.00000 0.00000 0.00000 -0.77086 0.00000 0.00000 -0.77086 0.00000 0.00000 0.00000 1.54173 0.00000 0.00000 1.54173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.51237 *10**21 V / m**2 V20 TOT/SRF= 0.44373 -0.00550 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25619 0.00000 0.00000 -0.25619 0.00000 0.00000 0.00000 -0.25619 0.00000 0.00000 -0.25619 0.00000 0.00000 0.00000 0.51237 0.00000 0.00000 0.51237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.62976 *10**21 V / m**2 V20 TOT/SRF= -2.27744 -0.04149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31488 0.00000 0.00000 1.31488 0.00000 0.00000 0.00000 1.31488 0.00000 0.00000 1.31488 0.00000 0.00000 0.00000 -2.62976 0.00000 0.00000 -2.62976 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.171 0.000 0.000 -507.171 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068373E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537551E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537551E-03 :DEN : DENSITY INTEGRALS = -8590.159647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37729 -0.37729 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07127 -0.37729 -0.69398 v5,v5c,v5x -1.07127 -0.37729 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4195677 -3.4195677 -3.4139736 -3.4139736 -3.4123735 :EIG00006: -3.4111560 -2.0543611 -2.0436035 -2.0436035 -2.0435409 :EIG00011: -2.0435409 -2.0431944 -2.0429949 -2.0427814 -2.0425909 :EIG00016: -2.0421650 -2.0421315 -0.7357309 -0.7295814 -0.7295814 :EIG00021: -0.3698833 -0.2423129 0.1317452 0.2496011 0.2666227 :EIG00026: 0.2666227 0.3120729 0.3431334 0.3431334 0.4181583 :EIG00031: 0.4223674 0.4645569 0.4842160 0.4842160 0.5099978 :EIG00036: 0.6196315 0.6827794 0.6827794 0.7243845 0.7260982 :EIG00041: 0.8576690 0.8819319 0.8844834 0.9358161 0.9501633 :EIG00046: 0.9501633 1.1346463 1.2026085 1.2026085 1.2269900 :EIG00051: 1.2622284 1.2622284 1.4222128 1.4222128 1.4359623 :EIG00056: 1.4367512 1.4530501 1.5246090 1.5664861 1.8144633 :EIG00061: 1.8928416 1.9160641 1.9563852 1.9563852 1.9976392 :EIG00066: 1.9976392 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263049 0.298776 2.00000000 :BAN00027: 27 0.276226 0.319432 2.00000000 :BAN00028: 28 0.300664 0.351237 2.00000000 :BAN00029: 29 0.326291 0.382493 2.00000000 :BAN00030: 30 0.360755 0.421154 2.00000000 :BAN00031: 31 0.367080 0.464650 2.00000000 :BAN00032: 32 0.395311 0.473816 2.00000000 :BAN00033: 33 0.411165 0.493400 1.94973335 :BAN00034: 34 0.429489 0.503863 1.81258511 :BAN00035: 35 0.446250 0.571413 0.17829300 :BAN00036: 36 0.446941 0.629115 0.05938854 :BAN00037: 37 0.533507 0.682922 0.00000000 :BAN00038: 38 0.534872 0.715031 0.00000000 :BAN00039: 39 0.673686 0.815713 0.00000000 :BAN00040: 40 0.726098 0.865054 0.00000000 :BAN00041: 41 0.808643 0.942164 0.00000000 Energy to separate low and high energystates: 0.08175 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97535 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56851 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1969 0.0286 2.1285 4.3194 0.0000 1.2693 1.2807 1.1738 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1211 0.4013 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.530692 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596410.0216 0.0110 0.5285 1.0679 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1006 -0.2782 0.0124 -0.4642 9.9590 -2.0430 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5840 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.532669 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2186 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566647 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.177997478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314031036 Ry :2S 001: 2S -59.239368122 Ry :2PP001: 2P* -50.941462176 Ry :2P 001: 2P -50.024049600 Ry :3S 001: 3S -5.908610169 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.950 0.000 0.000 391.950 :1S 002: 1S -860.146744742 Ry :2S 002: 2S -108.279438298 Ry :2PP002: 2P* -96.635945848 Ry :2P 002: 2P -93.948667888 Ry :3S 002: 3S -13.036991097 Ry :3PP002: 3P* -9.125975549 Ry :3P 002: 3P -8.756945200 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955204706 Ry :2S 003: 2S -157.564267286 Ry :2PP003: 2P* -143.302714828 Ry :2P 003: 2P -138.274670632 Ry :3S 003: 3S -23.562469169 Ry :3PP003: 3P* -18.383683227 Ry :3P 003: 3P -17.612894981 Ry :3DD003: 3D* -8.525946296 Ry :3D 003: 3D -8.391442146 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941289 0.000000 14883.096821 14889.038110 :RTO002: 2 39.209418 0.000000 34991.543343 35030.752761 :RTO003: 3 135.885275 0.000000 59854.076653 59989.961928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3680508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0759869 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8146156 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136494 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004129 :DIS : CHARGE DISTANCE ( 0.0019889 for atom 1 spin 1) 0.0012354 :BIG check (qbig,qrms,qtot) 0.663D-03 0.984D-03 0.124D-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 13.06941 DISTAN 0.0001781 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004749 :REDuction and DMIX in Broyd: 1.0975 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 1.0391 Expected 0.0315 Next 0.0249 All 1.0364 :INFO : Bounds 0.432D-01 0.200D+00 0.401D+01 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 1.039 PRED 0.032 NEXT 0.025 :INFO : DMIXM and Projections 0.432D-01 0.249D-01 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.162D-03 ANGLE= 120.3 DEGREES :DIRB : |BROYD|= 0.768D-03 |PRATT|= 0.950D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467078 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.221 0.000 0.000 -115.221 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.221 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.221000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46594E+00 :EFG001: EFG = 1.54305 *10**21 V / m**2 V20 TOT/SRF= 1.33632 -0.02632 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77152 0.00000 0.00000 -0.77152 0.00000 0.00000 0.00000 -0.77152 0.00000 0.00000 -0.77152 0.00000 0.00000 0.00000 1.54305 0.00000 0.00000 1.54305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.50973 *10**21 V / m**2 V20 TOT/SRF= 0.44144 -0.00551 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25487 0.00000 0.00000 -0.25487 0.00000 0.00000 0.00000 -0.25487 0.00000 0.00000 -0.25487 0.00000 0.00000 0.00000 0.50973 0.00000 0.00000 0.50973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.62975 *10**21 V / m**2 V20 TOT/SRF= -2.27743 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31488 0.00000 0.00000 1.31488 0.00000 0.00000 0.00000 1.31488 0.00000 0.00000 1.31488 0.00000 0.00000 0.00000 -2.62975 0.00000 0.00000 -2.62975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 507.028 0.000 0.000 -507.028 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112734E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112734E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9531685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9531685E-03 :DEN : DENSITY INTEGRALS = -8590.159771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37730 -0.37730 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07128 -0.37730 -0.69398 v5,v5c,v5x -1.07128 -0.37730 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76370 v5,v5c,v5x -1.78132 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4195455 -3.4195455 -3.4139513 -3.4139513 -3.4123588 :EIG00006: -3.4111413 -2.0543663 -2.0436136 -2.0436136 -2.0435511 :EIG00011: -2.0435511 -2.0432053 -2.0430059 -2.0427914 -2.0426009 :EIG00016: -2.0421760 -2.0421425 -0.7357352 -0.7295871 -0.7295871 :EIG00021: -0.3698841 -0.2423158 0.1317461 0.2496135 0.2666317 :EIG00026: 0.2666317 0.3120935 0.3431389 0.3431389 0.4181666 :EIG00031: 0.4223789 0.4645792 0.4842279 0.4842279 0.5100202 :EIG00036: 0.6196217 0.6827813 0.6827813 0.7243820 0.7260986 :EIG00041: 0.8576764 0.8819279 0.8844883 0.9358103 0.9501626 :EIG00046: 0.9501626 1.1346451 1.2026087 1.2026087 1.2269863 :EIG00051: 1.2622290 1.2622290 1.4222139 1.4222139 1.4359599 :EIG00056: 1.4367496 1.4530510 1.5246078 1.5664914 1.8144635 :EIG00061: 1.8928444 1.9160561 1.9563857 1.9563857 1.9976410 :EIG00066: 1.9976410 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263058 0.298779 2.00000000 :BAN00027: 27 0.276233 0.319436 2.00000000 :BAN00028: 28 0.300673 0.351252 2.00000000 :BAN00029: 29 0.326297 0.382512 2.00000000 :BAN00030: 30 0.360769 0.421163 2.00000000 :BAN00031: 31 0.367094 0.464672 2.00000000 :BAN00032: 32 0.395324 0.473818 2.00000000 :BAN00033: 33 0.411179 0.493412 1.94971179 :BAN00034: 34 0.429501 0.503868 1.81259791 :BAN00035: 35 0.446262 0.571419 0.17829020 :BAN00036: 36 0.446957 0.629106 0.05939889 :BAN00037: 37 0.533524 0.682924 0.00000000 :BAN00038: 38 0.534888 0.715033 0.00000000 :BAN00039: 39 0.673690 0.815713 0.00000000 :BAN00040: 40 0.726099 0.865052 0.00000000 :BAN00041: 41 0.808641 0.942161 0.00000000 Energy to separate low and high energystates: 0.08175 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97537 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56852 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1967 0.0286 2.1285 4.3194 0.0000 1.2693 1.2807 1.1738 2.4730 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3748 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1210 0.4013 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.528710 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596410.0216 0.0110 0.5285 1.0679 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1006 -0.2782 0.0124 -0.4642 9.9590 -2.0430 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5840 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.531957 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2186 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2720 0.2127 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566610 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.177769277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314024328 Ry :2S 001: 2S -59.239355243 Ry :2PP001: 2P* -50.941450126 Ry :2P 001: 2P -50.024037474 Ry :3S 001: 3S -5.908590327 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.864 0.000 0.000 391.864 :1S 002: 1S -860.146754464 Ry :2S 002: 2S -108.279448083 Ry :2PP002: 2P* -96.635955578 Ry :2P 002: 2P -93.948677626 Ry :3S 002: 3S -13.037001762 Ry :3PP002: 3P* -9.125986198 Ry :3P 002: 3P -8.756955852 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955199373 Ry :2S 003: 2S -157.564264823 Ry :2PP003: 2P* -143.302711841 Ry :2P 003: 2P -138.274667733 Ry :3S 003: 3S -23.562471480 Ry :3PP003: 3P* -18.383685475 Ry :3P 003: 3P -17.612897321 Ry :3DD003: 3D* -8.525948456 Ry :3D 003: 3D -8.391444340 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941197 0.000000 14883.096888 14889.038085 :RTO002: 2 39.209666 0.000000 34991.543278 35030.752944 :RTO003: 3 135.885425 0.000000 59854.076417 59989.961842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3682119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0758362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8146726 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467078 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009639 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004387 :DIS : CHARGE DISTANCE ( 0.0021222 for atom 1 spin 1) 0.0013222 :BIG check (qbig,qrms,qtot) 0.707D-03 0.105D-02 0.132D-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 13.06966 DISTAN 0.0001915 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0005089 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0736 Expected 0.0249 Next 0.0239 All 1.0716 :INFO : Bounds 0.403D-01 0.200D+00 0.419D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 4.151 RED 1.074 PRED 0.025 NEXT 0.024 :INFO : DMIXM and Projections 0.403D-01 0.239D-01 :DIRP : |BROYD|= 0.199D-04 |PRATT|= 0.162D-03 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.328D-04 |PRATT|= 0.950D-03 ANGLE= 62.2 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136314 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.164 0.000 0.000 -115.164 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.164 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.164000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46594E+00 :EFG001: EFG = 1.54289 *10**21 V / m**2 V20 TOT/SRF= 1.33619 -0.02632 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77145 0.00000 0.00000 -0.77145 0.00000 0.00000 0.00000 -0.77145 0.00000 0.00000 -0.77145 0.00000 0.00000 0.00000 1.54289 0.00000 0.00000 1.54289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25419E+00 :EFG002: EFG = 0.50985 *10**21 V / m**2 V20 TOT/SRF= 0.44154 -0.00551 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25492 0.00000 0.00000 -0.25492 0.00000 0.00000 0.00000 -0.25492 0.00000 0.00000 -0.25492 0.00000 0.00000 0.00000 0.50985 0.00000 0.00000 0.50985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28058E+00 :EFG003: EFG = -2.62989 *10**21 V / m**2 V20 TOT/SRF= -2.27755 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31494 0.00000 0.00000 1.31494 0.00000 0.00000 0.00000 1.31494 0.00000 0.00000 1.31494 0.00000 0.00000 0.00000 -2.62989 0.00000 0.00000 -2.62989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 506.997 0.000 0.000 -506.997 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068890E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9532120E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9532120E-03 :DEN : DENSITY INTEGRALS = -8590.159823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37730 -0.37730 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07128 -0.37730 -0.69398 v5,v5c,v5x -1.07128 -0.37730 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76370 v5,v5c,v5x -1.78132 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4195461 -3.4195461 -3.4139519 -3.4139519 -3.4123589 :EIG00006: -3.4111414 -2.0543662 -2.0436126 -2.0436126 -2.0435500 :EIG00011: -2.0435500 -2.0432043 -2.0430048 -2.0427904 -2.0425999 :EIG00016: -2.0421749 -2.0421415 -0.7357351 -0.7295869 -0.7295869 :EIG00021: -0.3698838 -0.2423154 0.1317462 0.2496133 0.2666316 :EIG00026: 0.2666316 0.3120930 0.3431389 0.3431389 0.4181665 :EIG00031: 0.4223788 0.4645787 0.4842277 0.4842277 0.5100196 :EIG00036: 0.6196220 0.6827813 0.6827813 0.7243821 0.7260988 :EIG00041: 0.8576763 0.8819280 0.8844883 0.9358103 0.9501626 :EIG00046: 0.9501626 1.1346452 1.2026088 1.2026088 1.2269864 :EIG00051: 1.2622291 1.2622291 1.4222139 1.4222139 1.4359600 :EIG00056: 1.4367496 1.4530512 1.5246079 1.5664913 1.8144635 :EIG00061: 1.8928445 1.9160564 1.9563858 1.9563858 1.9976410 :EIG00066: 1.9976410 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263058 0.298779 2.00000000 :BAN00027: 27 0.276233 0.319436 2.00000000 :BAN00028: 28 0.300673 0.351252 2.00000000 :BAN00029: 29 0.326297 0.382512 2.00000000 :BAN00030: 30 0.360768 0.421163 2.00000000 :BAN00031: 31 0.367093 0.464672 2.00000000 :BAN00032: 32 0.395323 0.473818 2.00000000 :BAN00033: 33 0.411179 0.493412 1.94971213 :BAN00034: 34 0.429501 0.503868 1.81259710 :BAN00035: 35 0.446261 0.571419 0.17829042 :BAN00036: 36 0.446957 0.629107 0.05939864 :BAN00037: 37 0.533523 0.682924 0.00000000 :BAN00038: 38 0.534888 0.715033 0.00000000 :BAN00039: 39 0.673690 0.815713 0.00000000 :BAN00040: 40 0.726099 0.865052 0.00000000 :BAN00041: 41 0.808641 0.942162 0.00000000 Energy to separate low and high energystates: 0.08175 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97536 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56852 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.076731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1967 0.0286 2.1285 4.3194 0.0000 1.2693 1.2807 1.1738 2.4730 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3748 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1210 0.4013 0.0221 0.3155 :VZZ001: EFG INSIDE SPHERE 1 = 1.528862 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596410.0216 0.0110 0.5285 1.0679 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1006 -0.2782 0.0124 -0.4642 9.9590 -2.0430 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2778 1.5840 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.531986 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2186 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0495 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2581 0.1085 0.2720 0.2127 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566614 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.177755707 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314023842 Ry :2S 001: 2S -59.239355278 Ry :2PP001: 2P* -50.941450091 Ry :2P 001: 2P -50.024037445 Ry :3S 001: 3S -5.908590771 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 391.844 0.000 0.000 391.844 :1S 002: 1S -860.146752941 Ry :2S 002: 2S -108.279446655 Ry :2PP002: 2P* -96.635954132 Ry :2P 002: 2P -93.948676182 Ry :3S 002: 3S -13.037000700 Ry :3PP002: 3P* -9.125985143 Ry :3P 002: 3P -8.756954805 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955200228 Ry :2S 003: 2S -157.564265422 Ry :2PP003: 2P* -143.302712490 Ry :2P 003: 2P -138.274668374 Ry :3S 003: 3S -23.562471563 Ry :3PP003: 3P* -18.383685565 Ry :3P 003: 3P -17.612897401 Ry :3DD003: 3D* -8.525948560 Ry :3D 003: 3D -8.391444440 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941199 0.000000 14883.096876 14889.038076 :RTO002: 2 39.209651 0.000000 34991.543266 35030.752918 :RTO003: 3 135.885420 0.000000 59854.076437 59989.961858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3682092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0758399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8146705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8472655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136314 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004377 :DIS : CHARGE DISTANCE ( 0.0021185 for atom 1 spin 1) 0.0013196 :BIG check (qbig,qrms,qtot) 0.706D-03 0.105D-02 0.132D-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 13.06964 DISTAN 0.0001911 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0005079 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 0.9978 Expected 0.0239 Next 0.0171 All 0.9980 :INFO : Bounds 0.404D-01 0.200D+00 0.583D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 0.998 PRED 0.024 NEXT 0.017 :INFO : DMIXM and Projections 0.404D-01 0.171D-01 :DIRP : |BROYD|= 0.366D-03 |PRATT|= 0.162D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.950D-03 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3685757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136569 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467038 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.153 0.000 0.000 -115.153 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.153 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46590E+00 :EFG001: EFG = 1.53978 *10**21 V / m**2 V20 TOT/SRF= 1.33349 -0.02644 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.76989 0.00000 0.00000 -0.76989 0.00000 0.00000 0.00000 -0.76989 0.00000 0.00000 -0.76989 0.00000 0.00000 0.00000 1.53978 0.00000 0.00000 1.53978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25420E+00 :EFG002: EFG = 0.51341 *10**21 V / m**2 V20 TOT/SRF= 0.44463 -0.00547 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25671 0.00000 0.00000 -0.25671 0.00000 0.00000 0.00000 -0.25671 0.00000 0.00000 -0.25671 0.00000 0.00000 0.00000 0.51341 0.00000 0.00000 0.51341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28060E+00 :EFG003: EFG = -2.62714 *10**21 V / m**2 V20 TOT/SRF= -2.27517 -0.04148 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31357 0.00000 0.00000 1.31357 0.00000 0.00000 0.00000 1.31357 0.00000 0.00000 1.31357 0.00000 0.00000 0.00000 -2.62714 0.00000 0.00000 -2.62714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.308 0.000 0.000 -508.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068325E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4068325E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534697E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534697E-03 :DEN : DENSITY INTEGRALS = -8590.158725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37727 -0.37727 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07125 -0.37727 -0.69398 v5,v5c,v5x -1.07125 -0.37727 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01762 -0.76370 v5,v5c,v5x -1.78132 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4195991 -3.4195991 -3.4140050 -3.4140050 -3.4123922 :EIG00006: -3.4111747 -2.0543431 -2.0436121 -2.0436121 -2.0435495 :EIG00011: -2.0435495 -2.0432017 -2.0430022 -2.0427902 -2.0425997 :EIG00016: -2.0421724 -2.0421389 -0.7357137 -0.7295625 -0.7295625 :EIG00021: -0.3698934 -0.2423200 0.1317399 0.2495769 0.2666055 :EIG00026: 0.2666055 0.3120378 0.3431185 0.3431185 0.4181481 :EIG00031: 0.4223515 0.4645225 0.4841975 0.4841975 0.5099639 :EIG00036: 0.6196497 0.6827770 0.6827770 0.7243833 0.7260918 :EIG00041: 0.8576537 0.8819420 0.8844733 0.9358367 0.9501684 :EIG00046: 0.9501684 1.1346492 1.2026050 1.2026050 1.2269946 :EIG00051: 1.2622249 1.2622249 1.4222134 1.4222134 1.4359642 :EIG00056: 1.4367514 1.4530417 1.5246094 1.5664733 1.8144605 :EIG00061: 1.8928331 1.9160801 1.9563832 1.9563832 1.9976352 :EIG00066: 1.9976352 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.263032 0.298767 2.00000000 :BAN00027: 27 0.276212 0.319419 2.00000000 :BAN00028: 28 0.300647 0.351210 2.00000000 :BAN00029: 29 0.326276 0.382463 2.00000000 :BAN00030: 30 0.360735 0.421144 2.00000000 :BAN00031: 31 0.367059 0.464615 2.00000000 :BAN00032: 32 0.395292 0.473813 2.00000000 :BAN00033: 33 0.411145 0.493381 1.94976913 :BAN00034: 34 0.429472 0.503856 1.81256079 :BAN00035: 35 0.446230 0.571403 0.17829014 :BAN00036: 36 0.446917 0.629131 0.05937993 :BAN00037: 37 0.533482 0.682920 0.00000000 :BAN00038: 38 0.534847 0.715021 0.00000000 :BAN00039: 39 0.673676 0.815714 0.00000000 :BAN00040: 40 0.726092 0.865058 0.00000000 :BAN00041: 41 0.808644 0.942172 0.00000000 Energy to separate low and high energystates: 0.08174 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97534 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56849 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.077084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3961 6.4478 6.1971 0.0286 2.1285 4.3194 0.0000 1.2693 1.2808 1.1738 2.4731 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3749 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2684 6.1213 0.4013 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.534094 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596310.0216 0.0110 0.5285 1.0678 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1006 -0.2782 0.0124 -0.4641 9.9590 -2.0430 0.0003 -2.0028 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5839 0.2694 0.0626 0.3839 0.0106 0.4033 :VZZ002: EFG INSIDE SPHERE 2 = 0.533284 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.847238 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2186 0.0095 1.8745 3.7423 0.0000 0.0400 0.0485 0.0282 0.1019 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7332 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1085 0.2720 0.2126 0.3386 0.0089 0.3363 :VZZ003: EFG INSIDE SPHERE 3 = -2.566345 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.178821249 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314043171 Ry :2S 001: 2S -59.239382185 Ry :2PP001: 2P* -50.941475817 Ry :2P 001: 2P -50.024063283 Ry :3S 001: 3S -5.908636837 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.640 0.000 0.000 392.640 :1S 002: 1S -860.146762670 Ry :2S 002: 2S -108.279454822 Ry :2PP002: 2P* -96.635962728 Ry :2P 002: 2P -93.948684721 Ry :3S 002: 3S -13.036999824 Ry :3PP002: 3P* -9.125984165 Ry :3P 002: 3P -8.756953643 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955169665 Ry :2S 003: 2S -157.564236416 Ry :2PP003: 2P* -143.302683090 Ry :2P 003: 2P -138.274639038 Ry :3S 003: 3S -23.562447972 Ry :3PP003: 3P* -18.383661885 Ry :3P 003: 3P -17.612873830 Ry :3DD003: 3D* -8.525924624 Ry :3D 003: 3D -8.391420542 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941465 0.000000 14883.096697 14889.038162 :RTO002: 2 39.209386 0.000000 34991.543666 35030.753052 :RTO003: 3 135.884946 0.000000 59854.076358 59989.961304 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3677954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0761930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8145651 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8471836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3685757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8136569 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467038 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008329 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003742 :DIS : CHARGE DISTANCE ( 0.0018271 for atom 1 spin 1) 0.0011388 :BIG check (qbig,qrms,qtot) 0.609D-03 0.906D-03 0.114D-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 13.06950 DISTAN 0.0001637 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004390 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.8606 Expected 0.0171 Next 0.1014 All 0.8641 :INFO : Bounds 0.467D-01 0.200D+00 0.986D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.934 RED 0.861 PRED 0.017 NEXT 0.101 :INFO : DMIXM and Projections 0.467D-01 0.101D+00 :DIRP : |BROYD|= 0.290D-02 |PRATT|= 0.191D-03 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.842D-02 |PRATT|= 0.956D-03 ANGLE= 59.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689018 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.668 0.000 0.000 -115.668 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.668 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.668000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46568E+00 :EFG001: EFG = 1.51347 *10**21 V / m**2 V20 TOT/SRF= 1.31070 -0.02707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75673 0.00000 0.00000 -0.75673 0.00000 0.00000 0.00000 -0.75673 0.00000 0.00000 -0.75673 0.00000 0.00000 0.00000 1.51347 0.00000 0.00000 1.51347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.53730 *10**21 V / m**2 V20 TOT/SRF= 0.46532 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26865 0.00000 0.00000 -0.26865 0.00000 0.00000 0.00000 -0.26865 0.00000 0.00000 -0.26865 0.00000 0.00000 0.00000 0.53730 0.00000 0.00000 0.53730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28075E+00 :EFG003: EFG = -2.61995 *10**21 V / m**2 V20 TOT/SRF= -2.26894 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30997 0.00000 0.00000 1.30997 0.00000 0.00000 0.00000 1.30997 0.00000 0.00000 1.30997 0.00000 0.00000 0.00000 -2.61995 0.00000 0.00000 -2.61995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.688 0.000 0.000 -513.688 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063880E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063880E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9567656E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9567656E-03 :DEN : DENSITY INTEGRALS = -8590.155601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01759 -1.01759 :VZERO:v0,v0c,v0x -1.07104 -0.37707 -0.69397 v5,v5c,v5x -1.07104 -0.37707 -0.69397 :VZERY:v0,v0c,v0x -1.78131 -1.01759 -0.76372 v5,v5c,v5x -1.78131 -1.01759 -0.76372 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199286 -3.4199286 -3.4143348 -3.4143348 -3.4125814 :EIG00006: -3.4113640 -2.0542044 -2.0435547 -2.0435547 -2.0434921 :EIG00011: -2.0434921 -2.0431326 -2.0429331 -2.0427343 -2.0425440 :EIG00016: -2.0421038 -2.0420704 -0.7355904 -0.7294164 -0.7294164 :EIG00021: -0.3699331 -0.2423295 0.1317102 0.2493644 0.2664564 :EIG00026: 0.2664564 0.3117056 0.3430070 0.3430070 0.4180391 :EIG00031: 0.4221908 0.4641781 0.4840200 0.4840200 0.5096193 :EIG00036: 0.6198132 0.6827503 0.6827503 0.7243992 0.7260571 :EIG00041: 0.8575225 0.8820245 0.8843898 0.9359851 0.9502024 :EIG00046: 0.9502024 1.1346733 1.2025866 1.2025866 1.2270447 :EIG00051: 1.2622072 1.2622072 1.4222062 1.4222062 1.4359892 :EIG00056: 1.4367645 1.4530025 1.5246195 1.5663704 1.8144467 :EIG00061: 1.8927749 1.9162228 1.9563721 1.9563721 1.9976053 :EIG00066: 1.9976053 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262886 0.298697 2.00000000 :BAN00027: 27 0.276092 0.319332 2.00000000 :BAN00028: 28 0.300499 0.350966 2.00000000 :BAN00029: 29 0.326158 0.382169 2.00000000 :BAN00030: 30 0.360535 0.420969 2.00000000 :BAN00031: 31 0.366858 0.464270 2.00000000 :BAN00032: 32 0.395101 0.473782 2.00000000 :BAN00033: 33 0.410944 0.493201 1.95010217 :BAN00034: 34 0.429296 0.503782 1.81232432 :BAN00035: 35 0.446039 0.571305 0.17830753 :BAN00036: 36 0.446683 0.629277 0.05926598 :BAN00037: 37 0.533230 0.682893 0.00000000 :BAN00038: 38 0.534600 0.714955 0.00000000 :BAN00039: 39 0.673595 0.815719 0.00000000 :BAN00040: 40 0.726057 0.865091 0.00000000 :BAN00041: 41 0.808661 0.942232 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56828 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079226 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4479 6.1991 0.0286 2.1284 4.3195 0.0000 1.2693 1.2819 1.1743 2.4736 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3822 0.2682 6.1232 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.572574 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595710.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2776 1.5833 0.2692 0.0626 0.3836 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.542178 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846762 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2719 0.2122 0.3384 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.565080 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184015785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5061602681 = 26.2141183642 sum_i Sigma_oo(i)*n(i)/2= 82.171867211 *n/2= 82.159701486 :EORB -0.684058001876 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314141461 Ry :2S 001: 2S -59.239547323 Ry :2PP001: 2P* -50.941631202 Ry :2P 001: 2P -50.024219567 Ry :3S 001: 3S -5.908918721 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.808 0.000 0.000 395.808 :1S 002: 1S -860.146723127 Ry :2S 002: 2S -108.279414236 Ry :2PP002: 2P* -96.635922967 Ry :2P 002: 2P -93.948644849 Ry :3S 002: 3S -13.036937440 Ry :3PP002: 3P* -9.125921679 Ry :3P 002: 3P -8.756890777 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955032556 Ry :2S 003: 2S -157.564096249 Ry :2PP003: 2P* -143.302543110 Ry :2P 003: 2P -138.274499020 Ry :3S 003: 3S -23.562312681 Ry :3PP003: 3P* -18.383526481 Ry :3P 003: 3P -17.612738547 Ry :3DD003: 3D* -8.525788621 Ry :3D 003: 3D -8.391284574 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942987 0.000000 14883.095218 14889.038206 :RTO002: 2 39.207238 0.000000 34991.544892 35030.752130 :RTO003: 3 135.881958 0.000000 59854.076799 59989.958757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3653593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689018 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000657 :DIS : CHARGE DISTANCE ( 0.0000657 for atom 3 spin 1) 0.0000540 :BIG check (qbig,qrms,qtot) 0.219D-04 0.386D-04 0.540D-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 13.06793 DISTAN 0.0000613 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0000264 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.2680 Expected 0.1014 Next 0.9920 All 0.0846 :INFO : Bounds 0.935D-01 0.200D+00 0.101D+00 0.935D-01 :DIRM : MEMORY 8/8 RESCALE 3.936 RED 0.268 PRED 0.101 NEXT 0.992 :INFO : DMIXM and Projections 0.935D-01 0.992D+00 :DIRP : |BROYD|= 0.864D-04 |PRATT|= 0.114D-03 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.161D-03 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783517 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138370 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467270 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.913183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.880 0.000 0.000 -117.880 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.880 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.880000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46569E+00 :EFG001: EFG = 1.51329 *10**21 V / m**2 V20 TOT/SRF= 1.31054 -0.02706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75664 0.00000 0.00000 -0.75664 0.00000 0.00000 0.00000 -0.75664 0.00000 0.00000 -0.75664 0.00000 0.00000 0.00000 1.51329 0.00000 0.00000 1.51329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.53650 *10**21 V / m**2 V20 TOT/SRF= 0.46462 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26825 0.00000 0.00000 -0.26825 0.00000 0.00000 0.00000 -0.26825 0.00000 0.00000 -0.26825 0.00000 0.00000 0.00000 0.53650 0.00000 0.00000 0.53650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61969 *10**21 V / m**2 V20 TOT/SRF= -2.26872 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30985 0.00000 0.00000 1.30985 0.00000 0.00000 0.00000 1.30985 0.00000 0.00000 1.30985 0.00000 0.00000 0.00000 -2.61969 0.00000 0.00000 -2.61969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.296 0.000 0.000 -513.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063672E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9566159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9566159E-03 :DEN : DENSITY INTEGRALS = -8590.156470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01759 -1.01759 :VZERO:v0,v0c,v0x -1.07105 -0.37708 -0.69397 v5,v5c,v5x -1.07105 -0.37708 -0.69397 :VZERY:v0,v0c,v0x -1.78131 -1.01759 -0.76372 v5,v5c,v5x -1.78131 -1.01759 -0.76372 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199265 -3.4199265 -3.4143327 -3.4143327 -3.4125808 :EIG00006: -3.4113634 -2.0542059 -2.0435433 -2.0435433 -2.0434807 :EIG00011: -2.0434807 -2.0431217 -2.0429222 -2.0427228 -2.0425325 :EIG00016: -2.0420930 -2.0420595 -0.7355922 -0.7294179 -0.7294179 :EIG00021: -0.3699298 -0.2423261 0.1317112 0.2493671 0.2664582 :EIG00026: 0.2664582 0.3117086 0.3430094 0.3430094 0.4180393 :EIG00031: 0.4221915 0.4641807 0.4840213 0.4840213 0.5096219 :EIG00036: 0.6198104 0.6827509 0.6827509 0.7244000 0.7260588 :EIG00041: 0.8575243 0.8820232 0.8843908 0.9359834 0.9502022 :EIG00046: 0.9502022 1.1346731 1.2025876 1.2025876 1.2270442 :EIG00051: 1.2622088 1.2622088 1.4222058 1.4222058 1.4359897 :EIG00056: 1.4367645 1.4530053 1.5246188 1.5663724 1.8144470 :EIG00061: 1.8927756 1.9162205 1.9563729 1.9563729 1.9976061 :EIG00066: 1.9976061 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262888 0.298699 2.00000000 :BAN00027: 27 0.276094 0.319334 2.00000000 :BAN00028: 28 0.300501 0.350968 2.00000000 :BAN00029: 29 0.326160 0.382172 2.00000000 :BAN00030: 30 0.360537 0.420970 2.00000000 :BAN00031: 31 0.366859 0.464273 2.00000000 :BAN00032: 32 0.395103 0.473782 2.00000000 :BAN00033: 33 0.410945 0.493202 1.95009926 :BAN00034: 34 0.429297 0.503782 1.81232757 :BAN00035: 35 0.446041 0.571306 0.17830831 :BAN00036: 36 0.446685 0.629274 0.05926486 :BAN00037: 37 0.533232 0.682893 0.00000000 :BAN00038: 38 0.534602 0.714957 0.00000000 :BAN00039: 39 0.673597 0.815719 0.00000000 :BAN00040: 40 0.726059 0.865090 0.00000000 :BAN00041: 41 0.808661 0.942232 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56842 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078145 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2669 1.2775 1.1746 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.454841 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3836 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524539 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846949 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3384 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560336 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.182252580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314136977 Ry :2S 001: 2S -59.239544541 Ry :2PP001: 2P* -50.941628197 Ry :2P 001: 2P -50.024216581 Ry :3S 001: 3S -5.908917172 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.574 0.000 0.000 395.574 :1S 002: 1S -860.146700799 Ry :2S 002: 2S -108.279394651 Ry :2PP002: 2P* -96.635902852 Ry :2P 002: 2P -93.948624805 Ry :3S 002: 3S -13.036925570 Ry :3PP002: 3P* -9.125909906 Ry :3P 002: 3P -8.756879160 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955038041 Ry :2S 003: 2S -157.564100884 Ry :2PP003: 2P* -143.302547948 Ry :2P 003: 2P -138.274503825 Ry :3S 003: 3S -23.562314584 Ry :3PP003: 3P* -18.383528429 Ry :3P 003: 3P -17.612740439 Ry :3DD003: 3D* -8.525790693 Ry :3D 003: 3D -8.391286627 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944020 0.000000 14883.095135 14889.039154 :RTO002: 2 39.209521 0.000000 34991.544587 35030.754108 :RTO003: 3 135.883310 0.000000 59854.076850 59989.960159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468947 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783517 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138370 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467270 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007702 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004954 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001299 :DIS : CHARGE DISTANCE ( 0.0007702 for atom 1 spin 1) 0.0005322 :BIG check (qbig,qrms,qtot) 0.257D-03 0.412D-03 0.532D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06801 DISTAN 0.0001651 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003926 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 10.6782 Expected 0.9920 Next 0.0933 All 10.6372 :INFO : Bounds 0.467D-01 0.200D+00 0.107D+01 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 3.915 RED 10.678 PRED 0.992 NEXT 0.093 :INFO : DMIXM and Projections 0.467D-01 0.933D-01 :DIRP : |BROYD|= 0.601D-04 |PRATT|= 0.153D-03 ANGLE= 109.8 DEGREES :DIRB : |BROYD|= 0.820D-04 |PRATT|= 0.852D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3688985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138355 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.722 0.000 0.000 -117.722 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.722 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46568E+00 :EFG001: EFG = 1.51308 *10**21 V / m**2 V20 TOT/SRF= 1.31037 -0.02707 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75654 0.00000 0.00000 -0.75654 0.00000 0.00000 0.00000 -0.75654 0.00000 0.00000 -0.75654 0.00000 0.00000 0.00000 1.51308 0.00000 0.00000 1.51308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.53709 *10**21 V / m**2 V20 TOT/SRF= 0.46513 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26855 0.00000 0.00000 -0.26855 0.00000 0.00000 0.00000 -0.26855 0.00000 0.00000 -0.26855 0.00000 0.00000 0.00000 0.53709 0.00000 0.00000 0.53709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61995 *10**21 V / m**2 V20 TOT/SRF= -2.26894 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30997 0.00000 0.00000 1.30997 0.00000 0.00000 0.00000 1.30997 0.00000 0.00000 1.30997 0.00000 0.00000 0.00000 -2.61995 0.00000 0.00000 -2.61995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.468 0.000 0.000 -513.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4102897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063721E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9567505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9567505E-03 :DEN : DENSITY INTEGRALS = -8590.156102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01759 -1.01759 :VZERO:v0,v0c,v0x -1.07104 -0.37707 -0.69397 v5,v5c,v5x -1.07104 -0.37707 -0.69397 :VZERY:v0,v0c,v0x -1.78131 -1.01759 -0.76372 v5,v5c,v5x -1.78131 -1.01759 -0.76372 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199289 -3.4199289 -3.4143351 -3.4143351 -3.4125814 :EIG00006: -3.4113640 -2.0542046 -2.0435477 -2.0435477 -2.0434851 :EIG00011: -2.0434851 -2.0431258 -2.0429263 -2.0427272 -2.0425369 :EIG00016: -2.0420971 -2.0420636 -0.7355909 -0.7294166 -0.7294166 :EIG00021: -0.3699313 -0.2423274 0.1317107 0.2493649 0.2664569 :EIG00026: 0.2664569 0.3117057 0.3430080 0.3430080 0.4180390 :EIG00031: 0.4221908 0.4641779 0.4840201 0.4840201 0.5096191 :EIG00036: 0.6198126 0.6827506 0.6827506 0.7243999 0.7260580 :EIG00041: 0.8575230 0.8820242 0.8843901 0.9359847 0.9502024 :EIG00046: 0.9502024 1.1346734 1.2025871 1.2025871 1.2270448 :EIG00051: 1.2622081 1.2622081 1.4222059 1.4222059 1.4359896 :EIG00056: 1.4367647 1.4530040 1.5246193 1.5663711 1.8144469 :EIG00061: 1.8927751 1.9162224 1.9563725 1.9563725 1.9976057 :EIG00066: 1.9976057 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262887 0.298698 2.00000000 :BAN00027: 27 0.276093 0.319333 2.00000000 :BAN00028: 28 0.300500 0.350966 2.00000000 :BAN00029: 29 0.326159 0.382169 2.00000000 :BAN00030: 30 0.360535 0.420969 2.00000000 :BAN00031: 31 0.366858 0.464270 2.00000000 :BAN00032: 32 0.395101 0.473782 2.00000000 :BAN00033: 33 0.410944 0.493201 1.95010205 :BAN00034: 34 0.429296 0.503782 1.81232442 :BAN00035: 35 0.446039 0.571305 0.17830841 :BAN00036: 36 0.446683 0.629276 0.05926512 :BAN00037: 37 0.533230 0.682893 0.00000000 :BAN00038: 38 0.534600 0.714956 0.00000000 :BAN00039: 39 0.673596 0.815719 0.00000000 :BAN00040: 40 0.726058 0.865090 0.00000000 :BAN00041: 41 0.808661 0.942232 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56842 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1979 0.0286 2.1285 4.3195 0.0000 1.2669 1.2775 1.1746 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.455374 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3836 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524572 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3384 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560335 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.182390011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314138218 Ry :2S 001: 2S -59.239545799 Ry :2PP001: 2P* -50.941629443 Ry :2P 001: 2P -50.024217829 Ry :3S 001: 3S -5.908918956 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.675 0.000 0.000 395.675 :1S 002: 1S -860.146710231 Ry :2S 002: 2S -108.279402799 Ry :2PP002: 2P* -96.635911250 Ry :2P 002: 2P -93.948633169 Ry :3S 002: 3S -13.036930131 Ry :3PP002: 3P* -9.125914426 Ry :3P 002: 3P -8.756883610 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955035923 Ry :2S 003: 2S -157.564098910 Ry :2PP003: 2P* -143.302545926 Ry :2P 003: 2P -138.274501811 Ry :3S 003: 3S -23.562313443 Ry :3PP003: 3P* -18.383527272 Ry :3P 003: 3P -17.612739300 Ry :3DD003: 3D* -8.525789486 Ry :3D 003: 3D -8.391285426 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944030 0.000000 14883.095153 14889.039184 :RTO002: 2 39.209549 0.000000 34991.544734 35030.754283 :RTO003: 3 135.883288 0.000000 59854.076849 59989.960136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3662826 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3688985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138355 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0007612 for atom 1 spin 1) 0.0005274 :BIG check (qbig,qrms,qtot) 0.254D-03 0.408D-03 0.527D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06794 DISTAN 0.0001658 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003916 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 1.0009 Expected 0.0933 Next 0.0370 All 0.9977 :INFO : Bounds 0.469D-01 0.200D+00 0.270D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.892 RED 1.001 PRED 0.093 NEXT 0.037 :INFO : DMIXM and Projections 0.469D-01 0.370D-01 :DIRP : |BROYD|= 0.821D-03 |PRATT|= 0.153D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.851D-03 ANGLE= 92.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138554 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467094 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.793 0.000 0.000 -117.793 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.793 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.793000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.51493 *10**21 V / m**2 V20 TOT/SRF= 1.31197 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75746 0.00000 0.00000 -0.75746 0.00000 0.00000 0.00000 -0.75746 0.00000 0.00000 -0.75746 0.00000 0.00000 0.00000 1.51493 0.00000 0.00000 1.51493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25424E+00 :EFG002: EFG = 0.53014 *10**21 V / m**2 V20 TOT/SRF= 0.45912 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26507 0.00000 0.00000 -0.26507 0.00000 0.00000 0.00000 -0.26507 0.00000 0.00000 -0.26507 0.00000 0.00000 0.00000 0.53014 0.00000 0.00000 0.53014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61483 *10**21 V / m**2 V20 TOT/SRF= -2.26451 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30742 0.00000 0.00000 1.30742 0.00000 0.00000 0.00000 1.30742 0.00000 0.00000 1.30742 0.00000 0.00000 0.00000 -2.61483 0.00000 0.00000 -2.61483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.193 0.000 0.000 -512.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4103725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9547921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9547921E-03 :DEN : DENSITY INTEGRALS = -8590.159517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01759 -1.01759 :VZERO:v0,v0c,v0x -1.07107 -0.37709 -0.69398 v5,v5c,v5x -1.07107 -0.37709 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01759 -0.76373 v5,v5c,v5x -1.78132 -1.01759 -0.76373 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199206 -3.4199206 -3.4143269 -3.4143269 -3.4125892 :EIG00006: -3.4113718 -2.0542073 -2.0435045 -2.0435045 -2.0434420 :EIG00011: -2.0434420 -2.0430858 -2.0428863 -2.0426831 -2.0424927 :EIG00016: -2.0420572 -2.0420238 -0.7355944 -0.7294196 -0.7294196 :EIG00021: -0.3699213 -0.2423171 0.1317126 0.2493757 0.2664601 :EIG00026: 0.2664601 0.3117178 0.3430139 0.3430139 0.4180346 :EIG00031: 0.4221876 0.4641895 0.4840220 0.4840220 0.5096303 :EIG00036: 0.6197966 0.6827505 0.6827505 0.7244004 0.7260628 :EIG00041: 0.8575287 0.8820182 0.8843910 0.9359821 0.9502034 :EIG00046: 0.9502034 1.1346709 1.2025901 1.2025901 1.2270398 :EIG00051: 1.2622146 1.2622146 1.4222045 1.4222045 1.4359916 :EIG00056: 1.4367629 1.4530129 1.5246132 1.5663783 1.8144463 :EIG00061: 1.8927758 1.9162093 1.9563759 1.9563759 1.9976088 :EIG00066: 1.9976088 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262890 0.298702 2.00000000 :BAN00027: 27 0.276096 0.319338 2.00000000 :BAN00028: 28 0.300505 0.350972 2.00000000 :BAN00029: 29 0.326165 0.382177 2.00000000 :BAN00030: 30 0.360538 0.420967 2.00000000 :BAN00031: 31 0.366860 0.464282 2.00000000 :BAN00032: 32 0.395104 0.473781 2.00000000 :BAN00033: 33 0.410944 0.493204 1.95009089 :BAN00034: 34 0.429295 0.503778 1.81235049 :BAN00035: 35 0.446046 0.571307 0.17830391 :BAN00036: 36 0.446684 0.629260 0.05925470 :BAN00037: 37 0.533236 0.682893 0.00000000 :BAN00038: 38 0.534605 0.714962 0.00000000 :BAN00039: 39 0.673599 0.815717 0.00000000 :BAN00040: 40 0.726063 0.865084 0.00000000 :BAN00041: 41 0.808657 0.942231 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.450380 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3837 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524599 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2184 0.0095 1.8744 3.7422 0.0000 0.0400 0.0485 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3385 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560163 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181388897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314139421 Ry :2S 001: 2S -59.239545900 Ry :2PP001: 2P* -50.941629747 Ry :2P 001: 2P -50.024218112 Ry :3S 001: 3S -5.908916411 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.946 0.000 0.000 394.946 :1S 002: 1S -860.146615197 Ry :2S 002: 2S -108.279321650 Ry :2PP002: 2P* -96.635827440 Ry :2P 002: 2P -93.948549714 Ry :3S 002: 3S -13.036885239 Ry :3PP002: 3P* -9.125869926 Ry :3P 002: 3P -8.756839801 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955036778 Ry :2S 003: 2S -157.564100993 Ry :2PP003: 2P* -143.302547983 Ry :2P 003: 2P -138.274503875 Ry :3S 003: 3S -23.562312116 Ry :3PP003: 3P* -18.383526032 Ry :3P 003: 3P -17.612737990 Ry :3DD003: 3D* -8.525788654 Ry :3D 003: 3D -8.391284574 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944004 0.000000 14883.094939 14889.038944 :RTO002: 2 39.209239 0.000000 34991.543215 35030.752454 :RTO003: 3 135.883316 0.000000 59854.076633 59989.959948 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663513 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772466 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143725 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138554 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467094 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001550 :DIS : CHARGE DISTANCE ( 0.0007643 for atom 1 spin 1) 0.0005286 :BIG check (qbig,qrms,qtot) 0.255D-03 0.406D-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 13.06890 DISTAN 0.0001574 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003972 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9822 Expected 0.0370 Next 0.0307 All 1.0122 :INFO : Bounds 0.463D-01 0.200D+00 0.325D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.881 RED 0.982 PRED 0.037 NEXT 0.031 :INFO : DMIXM and Projections 0.463D-01 0.307D-01 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.143D-03 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.851D-03 ANGLE= 89.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467027 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.247 0.000 0.000 -117.247 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.247 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.247000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46569E+00 :EFG001: EFG = 1.51550 *10**21 V / m**2 V20 TOT/SRF= 1.31246 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75775 0.00000 0.00000 -0.75775 0.00000 0.00000 0.00000 -0.75775 0.00000 0.00000 -0.75775 0.00000 0.00000 0.00000 1.51550 0.00000 0.00000 1.51550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52867 *10**21 V / m**2 V20 TOT/SRF= 0.45784 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26433 0.00000 0.00000 -0.26433 0.00000 0.00000 0.00000 -0.26433 0.00000 0.00000 -0.26433 0.00000 0.00000 0.00000 0.52867 0.00000 0.00000 0.52867 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61330 *10**21 V / m**2 V20 TOT/SRF= -2.26318 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30665 0.00000 0.00000 1.30665 0.00000 0.00000 0.00000 1.30665 0.00000 0.00000 1.30665 0.00000 0.00000 0.00000 -2.61330 0.00000 0.00000 -2.61330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.351 0.000 0.000 -512.351 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104046E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9542486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9542486E-03 :DEN : DENSITY INTEGRALS = -8590.159331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37709 -0.69398 v5,v5c,v5x -1.07107 -0.37709 -0.69398 :VZERY:v0,v0c,v0x -1.78132 -1.01758 -0.76374 v5,v5c,v5x -1.78132 -1.01758 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199211 -3.4199211 -3.4143273 -3.4143273 -3.4125922 :EIG00006: -3.4113748 -2.0542046 -2.0435086 -2.0435086 -2.0434460 :EIG00011: -2.0434460 -2.0430903 -2.0428908 -2.0426870 -2.0424967 :EIG00016: -2.0420617 -2.0420283 -0.7355917 -0.7294169 -0.7294169 :EIG00021: -0.3699235 -0.2423194 0.1317115 0.2493747 0.2664582 :EIG00026: 0.2664582 0.3117168 0.3430118 0.3430118 0.4180331 :EIG00031: 0.4221856 0.4641890 0.4840206 0.4840206 0.5096299 :EIG00036: 0.6197959 0.6827497 0.6827497 0.7243990 0.7260614 :EIG00041: 0.8575276 0.8820186 0.8843896 0.9359853 0.9502047 :EIG00046: 0.9502047 1.1346706 1.2025894 1.2025894 1.2270390 :EIG00051: 1.2622145 1.2622145 1.4222049 1.4222049 1.4359913 :EIG00056: 1.4367621 1.4530116 1.5246121 1.5663772 1.8144454 :EIG00061: 1.8927746 1.9162090 1.9563759 1.9563759 1.9976084 :EIG00066: 1.9976084 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262888 0.298701 2.00000000 :BAN00027: 27 0.276094 0.319337 2.00000000 :BAN00028: 28 0.300504 0.350971 2.00000000 :BAN00029: 29 0.326163 0.382176 2.00000000 :BAN00030: 30 0.360536 0.420965 2.00000000 :BAN00031: 31 0.366858 0.464281 2.00000000 :BAN00032: 32 0.395102 0.473781 2.00000000 :BAN00033: 33 0.410942 0.493202 1.95009307 :BAN00034: 34 0.429293 0.503777 1.81235657 :BAN00035: 35 0.446045 0.571306 0.17830283 :BAN00036: 36 0.446683 0.629260 0.05925417 :BAN00037: 37 0.533234 0.682892 0.00000000 :BAN00038: 38 0.534604 0.714961 0.00000000 :BAN00039: 39 0.673598 0.815718 0.00000000 :BAN00040: 40 0.726061 0.865084 0.00000000 :BAN00041: 41 0.808656 0.942231 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56842 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.449526 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3836 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524548 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2184 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3384 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560062 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181511111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314144624 Ry :2S 001: 2S -59.239548504 Ry :2PP001: 2P* -50.941632691 Ry :2P 001: 2P -50.024221026 Ry :3S 001: 3S -5.908917659 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.051 0.000 0.000 395.051 :1S 002: 1S -860.146619866 Ry :2S 002: 2S -108.279326535 Ry :2PP002: 2P* -96.635832295 Ry :2P 002: 2P -93.948554573 Ry :3S 002: 3S -13.036889594 Ry :3PP002: 3P* -9.125874257 Ry :3P 002: 3P -8.756844107 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955026964 Ry :2S 003: 2S -157.564093064 Ry :2PP003: 2P* -143.302539709 Ry :2P 003: 2P -138.274495659 Ry :3S 003: 3S -23.562307299 Ry :3PP003: 3P* -18.383521175 Ry :3P 003: 3P -17.612733194 Ry :3DD003: 3D* -8.525783751 Ry :3D 003: 3D -8.391279694 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944013 0.000000 14883.094953 14889.038965 :RTO002: 2 39.209303 0.000000 34991.543186 35030.752489 :RTO003: 3 135.883275 0.000000 59854.076468 59989.959743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663374 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143768 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467027 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007619 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004856 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001577 :DIS : CHARGE DISTANCE ( 0.0007619 for atom 1 spin 1) 0.0005305 :BIG check (qbig,qrms,qtot) 0.254D-03 0.407D-03 0.531D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06915 DISTAN 0.0001565 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003975 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9973 Expected 0.0307 Next 0.0288 All 1.0005 :INFO : Bounds 0.463D-01 0.200D+00 0.348D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 0.997 PRED 0.031 NEXT 0.029 :INFO : DMIXM and Projections 0.463D-01 0.288D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.142D-03 ANGLE= 86.6 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.851D-03 ANGLE= 91.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466991 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.300 0.000 0.000 -117.300 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.300 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.300000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46569E+00 :EFG001: EFG = 1.51574 *10**21 V / m**2 V20 TOT/SRF= 1.31267 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75787 0.00000 0.00000 -0.75787 0.00000 0.00000 0.00000 -0.75787 0.00000 0.00000 -0.75787 0.00000 0.00000 0.00000 1.51574 0.00000 0.00000 1.51574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52798 *10**21 V / m**2 V20 TOT/SRF= 0.45724 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26399 0.00000 0.00000 -0.26399 0.00000 0.00000 0.00000 -0.26399 0.00000 0.00000 -0.26399 0.00000 0.00000 0.00000 0.52798 0.00000 0.00000 0.52798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61248 *10**21 V / m**2 V20 TOT/SRF= -2.26248 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30624 0.00000 0.00000 1.30624 0.00000 0.00000 0.00000 1.30624 0.00000 0.00000 1.30624 0.00000 0.00000 0.00000 -2.61248 0.00000 0.00000 -2.61248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.480 0.000 0.000 -512.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104206E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104206E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9539700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9539700E-03 :DEN : DENSITY INTEGRALS = -8590.159067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07107 -0.37709 -0.69398 v5,v5c,v5x -1.07107 -0.37709 -0.69398 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76374 v5,v5c,v5x -1.78133 -1.01758 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199215 -3.4199215 -3.4143277 -3.4143277 -3.4125936 :EIG00006: -3.4113762 -2.0542031 -2.0435129 -2.0435129 -2.0434503 :EIG00011: -2.0434503 -2.0430947 -2.0428952 -2.0426912 -2.0425009 :EIG00016: -2.0420662 -2.0420327 -0.7355901 -0.7294153 -0.7294153 :EIG00021: -0.3699251 -0.2423211 0.1317108 0.2493738 0.2664570 :EIG00026: 0.2664570 0.3117160 0.3430105 0.3430105 0.4180324 :EIG00031: 0.4221847 0.4641885 0.4840197 0.4840197 0.5096295 :EIG00036: 0.6197958 0.6827492 0.6827492 0.7243981 0.7260605 :EIG00041: 0.8575268 0.8820189 0.8843888 0.9359872 0.9502053 :EIG00046: 0.9502053 1.1346705 1.2025888 1.2025888 1.2270386 :EIG00051: 1.2622142 1.2622142 1.4222051 1.4222051 1.4359911 :EIG00056: 1.4367617 1.4530105 1.5246115 1.5663763 1.8144449 :EIG00061: 1.8927738 1.9162092 1.9563758 1.9563758 1.9976082 :EIG00066: 1.9976082 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262887 0.298700 2.00000000 :BAN00027: 27 0.276093 0.319335 2.00000000 :BAN00028: 28 0.300503 0.350970 2.00000000 :BAN00029: 29 0.326162 0.382175 2.00000000 :BAN00030: 30 0.360535 0.420964 2.00000000 :BAN00031: 31 0.366857 0.464281 2.00000000 :BAN00032: 32 0.395102 0.473781 2.00000000 :BAN00033: 33 0.410941 0.493201 1.95009274 :BAN00034: 34 0.429292 0.503776 1.81235463 :BAN00035: 35 0.446045 0.571305 0.17829945 :BAN00036: 36 0.446682 0.629260 0.05925319 :BAN00037: 37 0.533234 0.682892 0.00000000 :BAN00038: 38 0.534603 0.714960 0.00000000 :BAN00039: 39 0.673597 0.815718 0.00000000 :BAN00040: 40 0.726060 0.865083 0.00000000 :BAN00041: 41 0.808656 0.942232 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56842 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.449194 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815190 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3836 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524518 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3384 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560008 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181621802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314147407 Ry :2S 001: 2S -59.239549854 Ry :2PP001: 2P* -50.941634229 Ry :2P 001: 2P -50.024222547 Ry :3S 001: 3S -5.908918334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.134 0.000 0.000 395.134 :1S 002: 1S -860.146627005 Ry :2S 002: 2S -108.279333145 Ry :2PP002: 2P* -96.635839014 Ry :2P 002: 2P -93.948561278 Ry :3S 002: 3S -13.036894122 Ry :3PP002: 3P* -9.125878753 Ry :3P 002: 3P -8.756848555 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955021908 Ry :2S 003: 2S -157.564088927 Ry :2PP003: 2P* -143.302535401 Ry :2P 003: 2P -138.274491379 Ry :3S 003: 3S -23.562304736 Ry :3PP003: 3P* -18.383518592 Ry :3P 003: 3P -17.612730642 Ry :3DD003: 3D* -8.525781140 Ry :3D 003: 3D -8.391277095 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944018 0.000000 14883.094961 14889.038979 :RTO002: 2 39.209355 0.000000 34991.543232 35030.752586 :RTO003: 3 135.883252 0.000000 59854.076388 59989.959640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466991 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001587 :DIS : CHARGE DISTANCE ( 0.0007612 for atom 1 spin 1) 0.0005320 :BIG check (qbig,qrms,qtot) 0.254D-03 0.408D-03 0.532D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06927 DISTAN 0.0001563 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003977 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9998 Expected 0.0288 Next 0.0168 All 1.0005 :INFO : Bounds 0.462D-01 0.200D+00 0.597D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.867 RED 1.000 PRED 0.029 NEXT 0.017 :INFO : DMIXM and Projections 0.462D-01 0.168D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.142D-03 ANGLE= 101.3 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.851D-03 ANGLE= 114.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783403 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.346 0.000 0.000 -117.346 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.346 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.346000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.51506 *10**21 V / m**2 V20 TOT/SRF= 1.31208 -0.02703 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75753 0.00000 0.00000 -0.75753 0.00000 0.00000 0.00000 -0.75753 0.00000 0.00000 -0.75753 0.00000 0.00000 0.00000 1.51506 0.00000 0.00000 1.51506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52765 *10**21 V / m**2 V20 TOT/SRF= 0.45696 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26382 0.00000 0.00000 -0.26382 0.00000 0.00000 0.00000 -0.26382 0.00000 0.00000 -0.26382 0.00000 0.00000 0.00000 0.52765 0.00000 0.00000 0.52765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61191 *10**21 V / m**2 V20 TOT/SRF= -2.26198 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30595 0.00000 0.00000 1.30595 0.00000 0.00000 0.00000 1.30595 0.00000 0.00000 1.30595 0.00000 0.00000 0.00000 -2.61191 0.00000 0.00000 -2.61191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.231 0.000 0.000 -512.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104043E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104043E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063223E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063223E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537969E-03 :DEN : DENSITY INTEGRALS = -8590.158663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37709 -0.69399 v5,v5c,v5x -1.07108 -0.37709 -0.69399 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76374 v5,v5c,v5x -1.78133 -1.01758 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199194 -3.4199194 -3.4143256 -3.4143256 -3.4125910 :EIG00006: -3.4113736 -2.0542055 -2.0435151 -2.0435151 -2.0434526 :EIG00011: -2.0434526 -2.0430975 -2.0428980 -2.0426933 -2.0425030 :EIG00016: -2.0420690 -2.0420355 -0.7355930 -0.7294176 -0.7294176 :EIG00021: -0.3699231 -0.2423194 0.1317118 0.2493763 0.2664590 :EIG00026: 0.2664590 0.3117189 0.3430125 0.3430125 0.4180339 :EIG00031: 0.4221869 0.4641910 0.4840215 0.4840215 0.5096320 :EIG00036: 0.6197928 0.6827494 0.6827494 0.7243980 0.7260614 :EIG00041: 0.8575281 0.8820170 0.8843902 0.9359850 0.9502046 :EIG00046: 0.9502046 1.1346702 1.2025892 1.2025892 1.2270380 :EIG00051: 1.2622152 1.2622152 1.4222050 1.4222050 1.4359910 :EIG00056: 1.4367615 1.4530122 1.5246112 1.5663777 1.8144450 :EIG00061: 1.8927745 1.9162065 1.9563762 1.9563762 1.9976086 :EIG00066: 1.9976086 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262889 0.298701 2.00000000 :BAN00027: 27 0.276095 0.319337 2.00000000 :BAN00028: 28 0.300505 0.350973 2.00000000 :BAN00029: 29 0.326164 0.382178 2.00000000 :BAN00030: 30 0.360537 0.420966 2.00000000 :BAN00031: 31 0.366859 0.464283 2.00000000 :BAN00032: 32 0.395103 0.473781 2.00000000 :BAN00033: 33 0.410944 0.493203 1.95008945 :BAN00034: 34 0.429294 0.503777 1.81235501 :BAN00035: 35 0.446046 0.571306 0.17830159 :BAN00036: 36 0.446684 0.629257 0.05925404 :BAN00037: 37 0.533236 0.682892 0.00000000 :BAN00038: 38 0.534606 0.714961 0.00000000 :BAN00039: 39 0.673598 0.815717 0.00000000 :BAN00040: 40 0.726061 0.865083 0.00000000 :BAN00041: 41 0.808655 0.942231 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.449352 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3837 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524591 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2184 0.0095 1.8744 3.7422 0.0000 0.0400 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3385 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560032 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181609174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314142603 Ry :2S 001: 2S -59.239547218 Ry :2PP001: 2P* -50.941631350 Ry :2P 001: 2P -50.024219689 Ry :3S 001: 3S -5.908916169 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.996 0.000 0.000 394.996 :1S 002: 1S -860.146638657 Ry :2S 002: 2S -108.279342382 Ry :2PP002: 2P* -96.635848724 Ry :2P 002: 2P -93.948570926 Ry :3S 002: 3S -13.036896911 Ry :3PP002: 3P* -9.125881493 Ry :3P 002: 3P -8.756851178 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955038172 Ry :2S 003: 2S -157.564101937 Ry :2PP003: 2P* -143.302549075 Ry :2P 003: 2P -138.274504942 Ry :3S 003: 3S -23.562310233 Ry :3PP003: 3P* -18.383524199 Ry :3P 003: 3P -17.612736095 Ry :3DD003: 3D* -8.525786997 Ry :3D 003: 3D -8.391282897 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943999 0.000000 14883.094860 14889.038859 :RTO002: 2 39.209346 0.000000 34991.543374 35030.752720 :RTO003: 3 135.883292 0.000000 59854.076620 59989.959912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469045 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783403 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001663 :DIS : CHARGE DISTANCE ( 0.0007719 for atom 1 spin 1) 0.0005359 :BIG check (qbig,qrms,qtot) 0.257D-03 0.411D-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 13.06942 DISTAN 0.0001580 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004017 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0104 Expected 0.0168 Next 0.0163 All 1.0100 :INFO : Bounds 0.458D-01 0.200D+00 0.614D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 1.010 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.458D-01 0.163D-01 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.142D-03 ANGLE= 113.9 DEGREES :DIRB : |BROYD|= 0.498D-04 |PRATT|= 0.851D-03 ANGLE= 122.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.235 0.000 0.000 -117.235 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.235 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.235000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.51504 *10**21 V / m**2 V20 TOT/SRF= 1.31206 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75752 0.00000 0.00000 -0.75752 0.00000 0.00000 0.00000 -0.75752 0.00000 0.00000 -0.75752 0.00000 0.00000 0.00000 1.51504 0.00000 0.00000 1.51504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52762 *10**21 V / m**2 V20 TOT/SRF= 0.45693 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26381 0.00000 0.00000 -0.26381 0.00000 0.00000 0.00000 -0.26381 0.00000 0.00000 -0.26381 0.00000 0.00000 0.00000 0.52762 0.00000 0.00000 0.52762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61197 *10**21 V / m**2 V20 TOT/SRF= -2.26203 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30598 0.00000 0.00000 1.30598 0.00000 0.00000 0.00000 1.30598 0.00000 0.00000 1.30598 0.00000 0.00000 0.00000 -2.61197 0.00000 0.00000 -2.61197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.170 0.000 0.000 -512.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537874E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537874E-03 :DEN : DENSITY INTEGRALS = -8590.158563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37709 -0.69399 v5,v5c,v5x -1.07108 -0.37709 -0.69399 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76374 v5,v5c,v5x -1.78133 -1.01758 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199189 -3.4199189 -3.4143251 -3.4143251 -3.4125910 :EIG00006: -3.4113736 -2.0542060 -2.0435156 -2.0435156 -2.0434531 :EIG00011: -2.0434531 -2.0430981 -2.0428986 -2.0426938 -2.0425034 :EIG00016: -2.0420696 -2.0420361 -0.7355936 -0.7294181 -0.7294181 :EIG00021: -0.3699227 -0.2423191 0.1317121 0.2493771 0.2664593 :EIG00026: 0.2664593 0.3117198 0.3430129 0.3430129 0.4180338 :EIG00031: 0.4221870 0.4641918 0.4840218 0.4840218 0.5096326 :EIG00036: 0.6197920 0.6827492 0.6827492 0.7243980 0.7260616 :EIG00041: 0.8575285 0.8820166 0.8843904 0.9359843 0.9502045 :EIG00046: 0.9502045 1.1346700 1.2025893 1.2025893 1.2270378 :EIG00051: 1.2622154 1.2622154 1.4222048 1.4222048 1.4359908 :EIG00056: 1.4367615 1.4530127 1.5246111 1.5663780 1.8144450 :EIG00061: 1.8927748 1.9162059 1.9563764 1.9563764 1.9976087 :EIG00066: 1.9976087 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262889 0.298701 2.00000000 :BAN00027: 27 0.276095 0.319337 2.00000000 :BAN00028: 28 0.300505 0.350973 2.00000000 :BAN00029: 29 0.326164 0.382178 2.00000000 :BAN00030: 30 0.360538 0.420966 2.00000000 :BAN00031: 31 0.366860 0.464284 2.00000000 :BAN00032: 32 0.395103 0.473781 2.00000000 :BAN00033: 33 0.410944 0.493203 1.95008811 :BAN00034: 34 0.429294 0.503777 1.81235535 :BAN00035: 35 0.446047 0.571306 0.17830140 :BAN00036: 36 0.446684 0.629256 0.05925365 :BAN00037: 37 0.533236 0.682892 0.00000000 :BAN00038: 38 0.534606 0.714961 0.00000000 :BAN00039: 39 0.673598 0.815717 0.00000000 :BAN00040: 40 0.726062 0.865082 0.00000000 :BAN00041: 41 0.808655 0.942231 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.449220 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3837 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524613 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2184 0.0095 1.8744 3.7422 0.0000 0.0400 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3385 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560046 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181608734 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314142899 Ry :2S 001: 2S -59.239547789 Ry :2PP001: 2P* -50.941631904 Ry :2P 001: 2P -50.024220245 Ry :3S 001: 3S -5.908915918 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.960 0.000 0.000 394.960 :1S 002: 1S -860.146640725 Ry :2S 002: 2S -108.279343986 Ry :2PP002: 2P* -96.635850413 Ry :2P 002: 2P -93.948572604 Ry :3S 002: 3S -13.036897501 Ry :3PP002: 3P* -9.125882076 Ry :3P 002: 3P -8.756851743 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955041449 Ry :2S 003: 2S -157.564104510 Ry :2PP003: 2P* -143.302551791 Ry :2P 003: 2P -138.274507634 Ry :3S 003: 3S -23.562311233 Ry :3PP003: 3P* -18.383525222 Ry :3P 003: 3P -17.612737086 Ry :3DD003: 3D* -8.525788072 Ry :3D 003: 3D -8.391283961 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943991 0.000000 14883.094854 14889.038845 :RTO002: 2 39.209348 0.000000 34991.543393 35030.752741 :RTO003: 3 135.883296 0.000000 59854.076669 59989.959965 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772327 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001673 :DIS : CHARGE DISTANCE ( 0.0007750 for atom 1 spin 1) 0.0005375 :BIG check (qbig,qrms,qtot) 0.258D-03 0.412D-03 0.538D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06944 DISTAN 0.0001585 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004025 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 1.0028 Expected 0.0163 Next 0.0162 All 1.0022 :INFO : Bounds 0.457D-01 0.200D+00 0.616D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 3.855 RED 1.003 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.457D-01 0.162D-01 :DIRP : |BROYD|= 0.160D-05 |PRATT|= 0.142D-03 ANGLE= 61.9 DEGREES :DIRB : |BROYD|= 0.523D-05 |PRATT|= 0.851D-03 ANGLE= 64.6 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.210 0.000 0.000 -117.210 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.210 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.51503 *10**21 V / m**2 V20 TOT/SRF= 1.31205 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75751 0.00000 0.00000 -0.75751 0.00000 0.00000 0.00000 -0.75751 0.00000 0.00000 -0.75751 0.00000 0.00000 0.00000 1.51503 0.00000 0.00000 1.51503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52762 *10**21 V / m**2 V20 TOT/SRF= 0.45693 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26381 0.00000 0.00000 -0.26381 0.00000 0.00000 0.00000 -0.26381 0.00000 0.00000 -0.26381 0.00000 0.00000 0.00000 0.52762 0.00000 0.00000 0.52762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61195 *10**21 V / m**2 V20 TOT/SRF= -2.26201 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30597 0.00000 0.00000 1.30597 0.00000 0.00000 0.00000 1.30597 0.00000 0.00000 1.30597 0.00000 0.00000 0.00000 -2.61195 0.00000 0.00000 -2.61195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.175 0.000 0.000 -512.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104017E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104017E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537869E-03 :DEN : DENSITY INTEGRALS = -8590.158574 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37709 -0.69399 v5,v5c,v5x -1.07108 -0.37709 -0.69399 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76374 v5,v5c,v5x -1.78133 -1.01758 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199190 -3.4199190 -3.4143252 -3.4143252 -3.4125909 :EIG00006: -3.4113735 -2.0542060 -2.0435155 -2.0435155 -2.0434530 :EIG00011: -2.0434530 -2.0430980 -2.0428985 -2.0426937 -2.0425034 :EIG00016: -2.0420695 -2.0420361 -0.7355935 -0.7294181 -0.7294181 :EIG00021: -0.3699227 -0.2423191 0.1317121 0.2493770 0.2664593 :EIG00026: 0.2664593 0.3117197 0.3430128 0.3430128 0.4180339 :EIG00031: 0.4221870 0.4641917 0.4840218 0.4840218 0.5096326 :EIG00036: 0.6197921 0.6827493 0.6827493 0.7243980 0.7260616 :EIG00041: 0.8575285 0.8820166 0.8843904 0.9359844 0.9502045 :EIG00046: 0.9502045 1.1346700 1.2025893 1.2025893 1.2270378 :EIG00051: 1.2622154 1.2622154 1.4222049 1.4222049 1.4359909 :EIG00056: 1.4367615 1.4530126 1.5246111 1.5663780 1.8144450 :EIG00061: 1.8927748 1.9162059 1.9563764 1.9563764 1.9976087 :EIG00066: 1.9976087 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262889 0.298701 2.00000000 :BAN00027: 27 0.276095 0.319337 2.00000000 :BAN00028: 28 0.300505 0.350973 2.00000000 :BAN00029: 29 0.326164 0.382178 2.00000000 :BAN00030: 30 0.360538 0.420966 2.00000000 :BAN00031: 31 0.366860 0.464284 2.00000000 :BAN00032: 32 0.395103 0.473781 2.00000000 :BAN00033: 33 0.410944 0.493203 1.95008816 :BAN00034: 34 0.429294 0.503777 1.81235494 :BAN00035: 35 0.446047 0.571306 0.17830130 :BAN00036: 36 0.446684 0.629256 0.05925368 :BAN00037: 37 0.533236 0.682892 0.00000000 :BAN00038: 38 0.534606 0.714961 0.00000000 :BAN00039: 39 0.673598 0.815717 0.00000000 :BAN00040: 40 0.726062 0.865082 0.00000000 :BAN00041: 41 0.808655 0.942231 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.449254 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3837 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524610 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2184 0.0095 1.8744 3.7422 0.0000 0.0400 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3385 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560043 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181608001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314142713 Ry :2S 001: 2S -59.239547607 Ry :2PP001: 2P* -50.941631719 Ry :2P 001: 2P -50.024220059 Ry :3S 001: 3S -5.908915912 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.963 0.000 0.000 394.963 :1S 002: 1S -860.146640563 Ry :2S 002: 2S -108.279343861 Ry :2PP002: 2P* -96.635850282 Ry :2P 002: 2P -93.948572473 Ry :3S 002: 3S -13.036897430 Ry :3PP002: 3P* -9.125882005 Ry :3P 002: 3P -8.756851673 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955041217 Ry :2S 003: 2S -157.564104336 Ry :2PP003: 2P* -143.302551605 Ry :2P 003: 2P -138.274507450 Ry :3S 003: 3S -23.562311184 Ry :3PP003: 3P* -18.383525171 Ry :3P 003: 3P -17.612737038 Ry :3DD003: 3D* -8.525788017 Ry :3D 003: 3D -8.391283907 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943992 0.000000 14883.094856 14889.038848 :RTO002: 2 39.209347 0.000000 34991.543395 35030.752742 :RTO003: 3 135.883296 0.000000 59854.076666 59989.959963 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772330 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007746 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004849 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001673 :DIS : CHARGE DISTANCE ( 0.0007746 for atom 1 spin 1) 0.0005373 :BIG check (qbig,qrms,qtot) 0.258D-03 0.412D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06943 DISTAN 0.0001585 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004025 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9997 Expected 0.0162 Next 0.0162 All 0.9998 :INFO : Bounds 0.457D-01 0.200D+00 0.616D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 3.847 RED 1.000 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.457D-01 0.162D-01 :DIRP : |BROYD|= 0.106D-05 |PRATT|= 0.141D-03 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.309D-05 |PRATT|= 0.851D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138536 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.212 0.000 0.000 -117.212 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.212 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.212000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46570E+00 :EFG001: EFG = 1.51500 *10**21 V / m**2 V20 TOT/SRF= 1.31203 -0.02702 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75750 0.00000 0.00000 -0.75750 0.00000 0.00000 0.00000 -0.75750 0.00000 0.00000 -0.75750 0.00000 0.00000 0.00000 1.51500 0.00000 0.00000 1.51500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52762 *10**21 V / m**2 V20 TOT/SRF= 0.45693 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26381 0.00000 0.00000 -0.26381 0.00000 0.00000 0.00000 -0.26381 0.00000 0.00000 -0.26381 0.00000 0.00000 0.00000 0.52762 0.00000 0.00000 0.52762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.61193 *10**21 V / m**2 V20 TOT/SRF= -2.26200 -0.04138 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30597 0.00000 0.00000 1.30597 0.00000 0.00000 0.00000 1.30597 0.00000 0.00000 1.30597 0.00000 0.00000 0.00000 -2.61193 0.00000 0.00000 -2.61193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 512.179 0.000 0.000 -512.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104017E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4104017E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537857E-03 :DEN : DENSITY INTEGRALS = -8590.158573 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37709 -0.37709 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01758 -1.01758 :VZERO:v0,v0c,v0x -1.07108 -0.37709 -0.69399 v5,v5c,v5x -1.07108 -0.37709 -0.69399 :VZERY:v0,v0c,v0x -1.78133 -1.01758 -0.76374 v5,v5c,v5x -1.78133 -1.01758 -0.76374 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199191 -3.4199191 -3.4143253 -3.4143253 -3.4125909 :EIG00006: -3.4113735 -2.0542059 -2.0435156 -2.0435156 -2.0434530 :EIG00011: -2.0434530 -2.0430981 -2.0428986 -2.0426937 -2.0425034 :EIG00016: -2.0420695 -2.0420361 -0.7355935 -0.7294180 -0.7294180 :EIG00021: -0.3699228 -0.2423191 0.1317120 0.2493769 0.2664593 :EIG00026: 0.2664593 0.3117196 0.3430128 0.3430128 0.4180339 :EIG00031: 0.4221870 0.4641915 0.4840218 0.4840218 0.5096324 :EIG00036: 0.6197922 0.6827493 0.6827493 0.7243980 0.7260616 :EIG00041: 0.8575284 0.8820166 0.8843904 0.9359845 0.9502045 :EIG00046: 0.9502045 1.1346701 1.2025893 1.2025893 1.2270378 :EIG00051: 1.2622154 1.2622154 1.4222049 1.4222049 1.4359909 :EIG00056: 1.4367615 1.4530126 1.5246111 1.5663779 1.8144450 :EIG00061: 1.8927747 1.9162060 1.9563763 1.9563763 1.9976087 :EIG00066: 1.9976087 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262889 0.298701 2.00000000 :BAN00027: 27 0.276095 0.319337 2.00000000 :BAN00028: 28 0.300505 0.350973 2.00000000 :BAN00029: 29 0.326164 0.382178 2.00000000 :BAN00030: 30 0.360538 0.420966 2.00000000 :BAN00031: 31 0.366860 0.464284 2.00000000 :BAN00032: 32 0.395103 0.473781 2.00000000 :BAN00033: 33 0.410944 0.493203 1.95008829 :BAN00034: 34 0.429294 0.503777 1.81235472 :BAN00035: 35 0.446047 0.571306 0.17830132 :BAN00036: 36 0.446684 0.629256 0.05925372 :BAN00037: 37 0.533236 0.682892 0.00000000 :BAN00038: 38 0.534606 0.714961 0.00000000 :BAN00039: 39 0.673598 0.815717 0.00000000 :BAN00040: 40 0.726062 0.865082 0.00000000 :BAN00041: 41 0.808655 0.942231 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97517 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56843 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1978 0.0286 2.1285 4.3195 0.0000 1.2670 1.2774 1.1745 2.4789 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3751 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2328 0.3822 0.2683 6.1220 0.4011 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.449298 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.815192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.596210.0215 0.0110 0.5285 1.0677 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2780 1.5838 0.2693 0.0625 0.3837 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.524610 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2184 0.0095 1.8744 3.7422 0.0000 0.0400 0.0484 0.0282 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2124 0.3385 0.0089 0.3362 :VZZ003: EFG INSIDE SPHERE 3 = -2.560043 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.181610851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314142744 Ry :2S 001: 2S -59.239547625 Ry :2PP001: 2P* -50.941631737 Ry :2P 001: 2P -50.024220078 Ry :3S 001: 3S -5.908915992 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.965 0.000 0.000 394.965 :1S 002: 1S -860.146640593 Ry :2S 002: 2S -108.279343898 Ry :2PP002: 2P* -96.635850318 Ry :2P 002: 2P -93.948572510 Ry :3S 002: 3S -13.036897463 Ry :3PP002: 3P* -9.125882038 Ry :3P 002: 3P -8.756851706 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955040981 Ry :2S 003: 2S -157.564104146 Ry :2PP003: 2P* -143.302551406 Ry :2P 003: 2P -138.274507252 Ry :3S 003: 3S -23.562311091 Ry :3PP003: 3P* -18.383525077 Ry :3P 003: 3P -17.612736946 Ry :3DD003: 3D* -8.525787920 Ry :3D 003: 3D -8.391283811 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943993 0.000000 14883.094885 14889.038877 :RTO002: 2 39.209347 0.000000 34991.543409 35030.752756 :RTO003: 3 135.883296 0.000000 59854.076666 59989.959962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3663560 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0772337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8143832 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8469057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138536 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001672 :DIS : CHARGE DISTANCE ( 0.0007741 for atom 1 spin 1) 0.0005370 :BIG check (qbig,qrms,qtot) 0.258D-03 0.412D-03 0.537D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06943 DISTAN 0.0001584 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0004024 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.9997 Expected 0.0162 Next 0.6101 All 0.9998 :INFO : Bounds 0.457D-01 0.200D+00 0.164D+00 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.743 RED 1.000 PRED 0.016 NEXT 0.610 :INFO : DMIXM and Projections 0.457D-01 0.610D+00 :DIRP : |BROYD|= 0.309D-02 |PRATT|= 0.174D-03 ANGLE= 60.8 DEGREES :DIRB : |BROYD|= 0.865D-02 |PRATT|= 0.857D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3695007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.214 0.000 0.000 -117.214 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.214 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.214000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46550E+00 :EFG001: EFG = 1.46471 *10**21 V / m**2 V20 TOT/SRF= 1.26847 -0.02786 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73235 0.00000 0.00000 -0.73235 0.00000 0.00000 0.00000 -0.73235 0.00000 0.00000 -0.73235 0.00000 0.00000 0.00000 1.46471 0.00000 0.00000 1.46471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.52474 *10**21 V / m**2 V20 TOT/SRF= 0.45444 -0.00486 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26237 0.00000 0.00000 -0.26237 0.00000 0.00000 0.00000 -0.26237 0.00000 0.00000 -0.26237 0.00000 0.00000 0.00000 0.52474 0.00000 0.00000 0.52474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28087E+00 :EFG003: EFG = -2.59582 *10**21 V / m**2 V20 TOT/SRF= -2.24804 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.29791 0.00000 0.00000 1.29791 0.00000 0.00000 0.00000 1.29791 0.00000 0.00000 1.29791 0.00000 0.00000 0.00000 -2.59582 0.00000 0.00000 -2.59582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.911 0.000 0.000 -515.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106928E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4106928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063440E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063440E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535397E-03 :DEN : DENSITY INTEGRALS = -8590.163813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01753 -1.01753 :VZERO:v0,v0c,v0x -1.07098 -0.37704 -0.69394 v5,v5c,v5x -1.07098 -0.37704 -0.69394 :VZERY:v0,v0c,v0x -1.78131 -1.01753 -0.76378 v5,v5c,v5x -1.78131 -1.01753 -0.76378 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201587 -3.4201587 -3.4145647 -3.4145647 -3.4125347 :EIG00006: -3.4113171 -2.0541281 -2.0435041 -2.0435041 -2.0434415 :EIG00011: -2.0434415 -2.0430693 -2.0428698 -2.0426859 -2.0424956 :EIG00016: -2.0420426 -2.0420092 -0.7354881 -0.7293440 -0.7293440 :EIG00021: -0.3699901 -0.2423643 0.1316421 0.2491768 0.2664028 :EIG00026: 0.2664028 0.3114356 0.3429501 0.3429501 0.4180428 :EIG00031: 0.4221919 0.4639061 0.4839602 0.4839602 0.5093495 :EIG00036: 0.6198957 0.6827618 0.6827618 0.7244032 0.7259833 :EIG00041: 0.8574292 0.8820772 0.8843731 0.9360722 0.9502210 :EIG00046: 0.9502210 1.1347330 1.2025521 1.2025521 1.2270275 :EIG00051: 1.2621702 1.2621702 1.4222166 1.4222166 1.4360245 :EIG00056: 1.4367489 1.4529668 1.5246099 1.5663015 1.8144706 :EIG00061: 1.8927189 1.9162848 1.9563383 1.9563383 1.9976118 :EIG00066: 1.9976118 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262835 0.298656 2.00000000 :BAN00027: 27 0.276049 0.319283 2.00000000 :BAN00028: 28 0.300395 0.350813 2.00000000 :BAN00029: 29 0.326082 0.381973 2.00000000 :BAN00030: 30 0.360444 0.420953 2.00000000 :BAN00031: 31 0.366778 0.463998 2.00000000 :BAN00032: 32 0.395008 0.473742 2.00000000 :BAN00033: 33 0.410869 0.493135 1.95029465 :BAN00034: 34 0.429246 0.503779 1.81194116 :BAN00035: 35 0.445884 0.571248 0.17838915 :BAN00036: 36 0.446603 0.629351 0.05937505 :BAN00037: 37 0.533078 0.682905 0.00000000 :BAN00038: 38 0.534451 0.714861 0.00000000 :BAN00039: 39 0.673564 0.815751 0.00000000 :BAN00040: 40 0.725983 0.865080 0.00000000 :BAN00041: 41 0.808663 0.942278 0.00000000 Energy to separate low and high energystates: 0.08164 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56832 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1987 0.0286 2.1285 4.3196 0.0000 1.2665 1.2788 1.1752 2.4782 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2327 0.3823 0.2682 6.1228 0.4010 0.0221 0.3153 :VZZ001: EFG INSIDE SPHERE 1 = 1.541275 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814944 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1841 1.595910.0215 0.0110 0.5284 1.0675 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0124 -0.4632 9.9590 -2.0429 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0838 0.2778 1.5835 0.2692 0.0625 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.522779 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846691 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2979 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2717 0.2122 0.3383 0.0089 0.3361 :VZZ003: EFG INSIDE SPHERE 3 = -2.558682 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184994030 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5079315196 = 26.2152366033 sum_i Sigma_oo(i)*n(i)/2= 82.1789336887 *n/2= 82.212175142 :EORB -0.69151111852 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314245671 Ry :2S 001: 2S -59.239604060 Ry :2PP001: 2P* -50.941691460 Ry :2P 001: 2P -50.024279471 Ry :3S 001: 3S -5.909051642 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 397.041 0.000 0.000 397.041 :1S 002: 1S -860.146482119 Ry :2S 002: 2S -108.279235251 Ry :2PP002: 2P* -96.635732557 Ry :2P 002: 2P -93.948455986 Ry :3S 002: 3S -13.036876473 Ry :3PP002: 3P* -9.125861374 Ry :3P 002: 3P -8.756832223 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954529226 Ry :2S 003: 2S -157.563704187 Ry :2PP003: 2P* -143.302129447 Ry :2P 003: 2P -138.274089025 Ry :3S 003: 3S -23.562141149 Ry :3PP003: 3P* -18.383351833 Ry :3P 003: 3P -17.612568298 Ry :3DD003: 3D* -8.525607931 Ry :3D 003: 3D -8.391105463 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.945022 0.000000 14883.172129 14889.117151 :RTO002: 2 39.208998 0.000000 34991.577935 35030.786933 :RTO003: 3 135.882221 0.000000 59854.078517 59989.960738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3651138 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8141345 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3695007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001661 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003248 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003432 :DIS : CHARGE DISTANCE ( 0.0003432 for atom 3 spin 1) 0.0002650 :BIG check (qbig,qrms,qtot) 0.114D-03 0.196D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06776 DISTAN 0.0001538 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0002240 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.7912 Expected 0.6101 Next 0.9903 All 0.5782 :INFO : Bounds 0.790D-01 0.200D+00 0.101D+00 0.790D-01 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 0.791 PRED 0.610 NEXT 0.990 :INFO : DMIXM and Projections 0.790D-01 0.990D+00 :DIRP : |BROYD|= 0.475D-03 |PRATT|= 0.282D-03 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.126D-02 |PRATT|= 0.856D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3694861 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781338 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138619 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.870 0.000 0.000 -118.870 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.870 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.870000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46551E+00 :EFG001: EFG = 1.46074 *10**21 V / m**2 V20 TOT/SRF= 1.26504 -0.02787 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73037 0.00000 0.00000 -0.73037 0.00000 0.00000 0.00000 -0.73037 0.00000 0.00000 -0.73037 0.00000 0.00000 0.00000 1.46074 0.00000 0.00000 1.46074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25421E+00 :EFG002: EFG = 0.52080 *10**21 V / m**2 V20 TOT/SRF= 0.45103 -0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26040 0.00000 0.00000 -0.26040 0.00000 0.00000 0.00000 -0.26040 0.00000 0.00000 -0.26040 0.00000 0.00000 0.00000 0.52080 0.00000 0.00000 0.52080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28086E+00 :EFG003: EFG = -2.59281 *10**21 V / m**2 V20 TOT/SRF= -2.24544 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.29640 0.00000 0.00000 1.29640 0.00000 0.00000 0.00000 1.29640 0.00000 0.00000 1.29640 0.00000 0.00000 0.00000 -2.59281 0.00000 0.00000 -2.59281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.162 0.000 0.000 -515.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062773E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9527569E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9527569E-03 :DEN : DENSITY INTEGRALS = -8590.164404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37705 -0.37705 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01753 -1.01753 :VZERO:v0,v0c,v0x -1.07099 -0.37705 -0.69394 v5,v5c,v5x -1.07099 -0.37705 -0.69394 :VZERY:v0,v0c,v0x -1.78131 -1.01753 -0.76378 v5,v5c,v5x -1.78131 -1.01753 -0.76378 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201528 -3.4201528 -3.4145588 -3.4145588 -3.4125134 :EIG00006: -3.4112958 -2.0541388 -2.0434912 -2.0434912 -2.0434287 :EIG00011: -2.0434287 -2.0430582 -2.0428587 -2.0426724 -2.0424822 :EIG00016: -2.0420316 -2.0419982 -0.7354987 -0.7293536 -0.7293536 :EIG00021: -0.3699822 -0.2423556 0.1316451 0.2491803 0.2664131 :EIG00026: 0.2664131 0.3114398 0.3429594 0.3429594 0.4180530 :EIG00031: 0.4222051 0.4639090 0.4839702 0.4839702 0.5093539 :EIG00036: 0.6198867 0.6827691 0.6827691 0.7244041 0.7259879 :EIG00041: 0.8574322 0.8820720 0.8843793 0.9360663 0.9502174 :EIG00046: 0.9502174 1.1347350 1.2025536 1.2025536 1.2270267 :EIG00051: 1.2621736 1.2621736 1.4222177 1.4222177 1.4360275 :EIG00056: 1.4367470 1.4529719 1.5246077 1.5663069 1.8144718 :EIG00061: 1.8927181 1.9162761 1.9563377 1.9563377 1.9976138 :EIG00066: 1.9976138 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262845 0.298661 2.00000000 :BAN00027: 27 0.276058 0.319290 2.00000000 :BAN00028: 28 0.300401 0.350820 2.00000000 :BAN00029: 29 0.326089 0.381980 2.00000000 :BAN00030: 30 0.360452 0.420966 2.00000000 :BAN00031: 31 0.366788 0.464001 2.00000000 :BAN00032: 32 0.395016 0.473743 2.00000000 :BAN00033: 33 0.410880 0.493145 1.95028694 :BAN00034: 34 0.429256 0.503788 1.81192152 :BAN00035: 35 0.445886 0.571254 0.17840360 :BAN00036: 36 0.446615 0.629343 0.05938794 :BAN00037: 37 0.533086 0.682912 0.00000000 :BAN00038: 38 0.534459 0.714866 0.00000000 :BAN00039: 39 0.673572 0.815751 0.00000000 :BAN00040: 40 0.725988 0.865077 0.00000000 :BAN00041: 41 0.808663 0.942276 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97510 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56828 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079271 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1989 0.0286 2.1284 4.3196 0.0000 1.2654 1.2810 1.1740 2.4785 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2680 6.1230 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.600342 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0124 -0.4632 9.9590 -2.0429 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2776 1.5832 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.522556 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846777 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2979 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2717 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.560182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185793263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314219711 Ry :2S 001: 2S -59.239581938 Ry :2PP001: 2P* -50.941668730 Ry :2P 001: 2P -50.024256794 Ry :3S 001: 3S -5.909040191 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.621 0.000 0.000 396.621 :1S 002: 1S -860.146476474 Ry :2S 002: 2S -108.279228677 Ry :2PP002: 2P* -96.635726254 Ry :2P 002: 2P -93.948449651 Ry :3S 002: 3S -13.036864143 Ry :3PP002: 3P* -9.125849044 Ry :3P 002: 3P -8.756819790 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954571380 Ry :2S 003: 2S -157.563740221 Ry :2PP003: 2P* -143.302166791 Ry :2P 003: 2P -138.274126152 Ry :3S 003: 3S -23.562160729 Ry :3PP003: 3P* -18.383371647 Ry :3P 003: 3P -17.612587756 Ry :3DD003: 3D* -8.525628321 Ry :3D 003: 3D -8.391125729 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944276 0.000000 14883.174573 14889.118849 :RTO002: 2 39.204791 0.000000 34991.579279 35030.784070 :RTO003: 3 135.882695 0.000000 59854.079393 59989.962089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3653489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783794 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138326 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467223 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3694861 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781338 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138619 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003471 :DIS : CHARGE DISTANCE ( 0.0006200 for atom 1 spin 1) 0.0003611 :BIG check (qbig,qrms,qtot) 0.207D-03 0.302D-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 13.06821 DISTAN 0.0001803 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002331 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 1.1084 Expected 0.9903 Next 0.8743 All 1.0544 :INFO : Bounds 0.750D-01 0.200D+00 0.114D+00 0.750D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 1.108 PRED 0.990 NEXT 0.874 :INFO : DMIXM and Projections 0.750D-01 0.874D+00 :DIRP : |BROYD|= 0.465D-03 |PRATT|= 0.300D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.887D-03 |PRATT|= 0.852D-03 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3694266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781569 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.541 0.000 0.000 -118.541 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.541 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46553E+00 :EFG001: EFG = 1.46848 *10**21 V / m**2 V20 TOT/SRF= 1.27174 -0.02777 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73424 0.00000 0.00000 -0.73424 0.00000 0.00000 0.00000 -0.73424 0.00000 0.00000 -0.73424 0.00000 0.00000 0.00000 1.46848 0.00000 0.00000 1.46848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25422E+00 :EFG002: EFG = 0.52258 *10**21 V / m**2 V20 TOT/SRF= 0.45256 -0.00491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26129 0.00000 0.00000 -0.26129 0.00000 0.00000 0.00000 -0.26129 0.00000 0.00000 -0.26129 0.00000 0.00000 0.00000 0.52258 0.00000 0.00000 0.52258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28085E+00 :EFG003: EFG = -2.59715 *10**21 V / m**2 V20 TOT/SRF= -2.24920 -0.04149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.29858 0.00000 0.00000 1.29858 0.00000 0.00000 0.00000 1.29858 0.00000 0.00000 1.29858 0.00000 0.00000 0.00000 -2.59715 0.00000 0.00000 -2.59715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 515.024 0.000 0.000 -515.024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4107531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063190E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063190E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535800E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9535800E-03 :DEN : DENSITY INTEGRALS = -8590.163922 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37705 -0.37705 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01754 -1.01754 :VZERO:v0,v0c,v0x -1.07099 -0.37705 -0.69394 v5,v5c,v5x -1.07099 -0.37705 -0.69394 :VZERY:v0,v0c,v0x -1.78131 -1.01754 -0.76377 v5,v5c,v5x -1.78131 -1.01754 -0.76377 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201336 -3.4201336 -3.4145397 -3.4145397 -3.4125298 :EIG00006: -3.4113122 -2.0541463 -2.0434897 -2.0434897 -2.0434272 :EIG00011: -2.0434272 -2.0430574 -2.0428578 -2.0426710 -2.0424807 :EIG00016: -2.0420305 -2.0419971 -0.7355079 -0.7293613 -0.7293613 :EIG00021: -0.3699767 -0.2423526 0.1316508 0.2491986 0.2664152 :EIG00026: 0.2664152 0.3114661 0.3429632 0.3429632 0.4180454 :EIG00031: 0.4221964 0.4639343 0.4839724 0.4839724 0.5093786 :EIG00036: 0.6198791 0.6827647 0.6827647 0.7244047 0.7259942 :EIG00041: 0.8574412 0.8820672 0.8843780 0.9360559 0.9502156 :EIG00046: 0.9502156 1.1347272 1.2025572 1.2025572 1.2270277 :EIG00051: 1.2621763 1.2621763 1.4222158 1.4222158 1.4360239 :EIG00056: 1.4367486 1.4529746 1.5246082 1.5663136 1.8144702 :EIG00061: 1.8927253 1.9162703 1.9563410 1.9563410 1.9976131 :EIG00066: 1.9976131 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262847 0.298664 2.00000000 :BAN00027: 27 0.276060 0.319294 2.00000000 :BAN00028: 28 0.300409 0.350833 2.00000000 :BAN00029: 29 0.326095 0.381997 2.00000000 :BAN00030: 30 0.360458 0.420960 2.00000000 :BAN00031: 31 0.366791 0.464026 2.00000000 :BAN00032: 32 0.395022 0.473746 2.00000000 :BAN00033: 33 0.410881 0.493148 1.95026745 :BAN00034: 34 0.429256 0.503782 1.81197245 :BAN00035: 35 0.445900 0.571256 0.17839040 :BAN00036: 36 0.446617 0.629336 0.05936970 :BAN00037: 37 0.533097 0.682907 0.00000000 :BAN00038: 38 0.534470 0.714874 0.00000000 :BAN00039: 39 0.673572 0.815748 0.00000000 :BAN00040: 40 0.725994 0.865077 0.00000000 :BAN00041: 41 0.808662 0.942271 0.00000000 Energy to separate low and high energystates: 0.08165 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97510 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4480 6.1989 0.0286 2.1284 4.3196 0.0000 1.2655 1.2809 1.1739 2.4786 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0658 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2680 6.1230 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.589272 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814661 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-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 -0.2783 0.0124 -0.4633 9.9590 -2.0429 0.0003 -2.0022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2776 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.522628 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846795 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2717 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.560483 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185558988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228668 Ry :2S 001: 2S -59.239592168 Ry :2PP001: 2P* -50.941679146 Ry :2P 001: 2P -50.024267198 Ry :3S 001: 3S -5.909033808 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 396.531 0.000 0.000 396.531 :1S 002: 1S -860.146477355 Ry :2S 002: 2S -108.279227227 Ry :2PP002: 2P* -96.635725163 Ry :2P 002: 2P -93.948448507 Ry :3S 002: 3S -13.036862755 Ry :3PP002: 3P* -9.125847692 Ry :3P 002: 3P -8.756818492 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954607306 Ry :2S 003: 2S -157.563768202 Ry :2PP003: 2P* -143.302196256 Ry :2P 003: 2P -138.274155362 Ry :3S 003: 3S -23.562174859 Ry :3PP003: 3P* -18.383385965 Ry :3P 003: 3P -17.612601804 Ry :3DD003: 3D* -8.525642932 Ry :3D 003: 3D -8.391140242 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944163 0.000000 14883.165518 14889.109681 :RTO002: 2 39.204829 0.000000 34991.574914 35030.779743 :RTO003: 3 135.882777 0.000000 59854.078810 59989.961586 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3654233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3694266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781569 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003300 :DIS : CHARGE DISTANCE ( 0.0005544 for atom 1 spin 1) 0.0003343 :BIG check (qbig,qrms,qtot) 0.185D-03 0.274D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06788 DISTAN 0.0001681 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002150 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.9275 Expected 0.8743 Next 0.5887 All 0.9238 :INFO : Bounds 0.812D-01 0.200D+00 0.170D+00 0.812D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 0.928 PRED 0.874 NEXT 0.589 :INFO : DMIXM and Projections 0.812D-01 0.589D+00 :DIRP : |BROYD|= 0.264D-02 |PRATT|= 0.290D-03 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.646D-02 |PRATT|= 0.848D-03 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782451 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912825 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.493 0.000 0.000 -118.493 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.493 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46563E+00 :EFG001: EFG = 1.50328 *10**21 V / m**2 V20 TOT/SRF= 1.30188 -0.02729 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75164 0.00000 0.00000 -0.75164 0.00000 0.00000 0.00000 -0.75164 0.00000 0.00000 -0.75164 0.00000 0.00000 0.00000 1.50328 0.00000 0.00000 1.50328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25422E+00 :EFG002: EFG = 0.52903 *10**21 V / m**2 V20 TOT/SRF= 0.45816 -0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26452 0.00000 0.00000 -0.26452 0.00000 0.00000 0.00000 -0.26452 0.00000 0.00000 -0.26452 0.00000 0.00000 0.00000 0.52903 0.00000 0.00000 0.52903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61880 *10**21 V / m**2 V20 TOT/SRF= -2.26795 -0.04149 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30940 0.00000 0.00000 1.30940 0.00000 0.00000 0.00000 1.30940 0.00000 0.00000 1.30940 0.00000 0.00000 0.00000 -2.61880 0.00000 0.00000 -2.61880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 513.767 0.000 0.000 -513.767 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110265E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110265E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065716E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9579010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9579010E-03 :DEN : DENSITY INTEGRALS = -8590.156974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07100 -0.37707 -0.69393 v5,v5c,v5x -1.07100 -0.37707 -0.69393 :VZERY:v0,v0c,v0x -1.78130 -1.01761 -0.76369 v5,v5c,v5x -1.78130 -1.01761 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200889 -3.4200889 -3.4144955 -3.4144955 -3.4126329 :EIG00006: -3.4114155 -2.0541812 -2.0435107 -2.0435107 -2.0434481 :EIG00011: -2.0434481 -2.0430814 -2.0428819 -2.0426926 -2.0425023 :EIG00016: -2.0420531 -2.0420196 -0.7355479 -0.7293991 -0.7293991 :EIG00021: -0.3699529 -0.2423429 0.1316683 0.2492670 0.2664127 :EIG00026: 0.2664127 0.3115592 0.3429731 0.3429731 0.4179868 :EIG00031: 0.4221310 0.4640131 0.4839670 0.4839670 0.5094521 :EIG00036: 0.6198378 0.6827276 0.6827276 0.7244092 0.7260097 :EIG00041: 0.8574733 0.8820420 0.8843639 0.9360008 0.9502065 :EIG00046: 0.9502065 1.1346892 1.2025687 1.2025687 1.2270210 :EIG00051: 1.2621840 1.2621840 1.4222041 1.4222041 1.4360079 :EIG00056: 1.4367509 1.4529868 1.5246035 1.5663378 1.8144700 :EIG00061: 1.8927638 1.9162385 1.9563530 1.9563530 1.9976122 :EIG00066: 1.9976122 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262844 0.298666 2.00000000 :BAN00027: 27 0.276056 0.319304 2.00000000 :BAN00028: 28 0.300428 0.350877 2.00000000 :BAN00029: 29 0.326112 0.382049 2.00000000 :BAN00030: 30 0.360468 0.420905 2.00000000 :BAN00031: 31 0.366789 0.464105 2.00000000 :BAN00032: 32 0.395027 0.473748 2.00000000 :BAN00033: 33 0.410860 0.493146 1.95018136 :BAN00034: 34 0.429231 0.503735 1.81220413 :BAN00035: 35 0.445942 0.571248 0.17833659 :BAN00036: 36 0.446606 0.629295 0.05927793 :BAN00037: 37 0.533112 0.682870 0.00000000 :BAN00038: 38 0.534484 0.714896 0.00000000 :BAN00039: 39 0.673557 0.815730 0.00000000 :BAN00040: 40 0.726010 0.865071 0.00000000 :BAN00041: 41 0.808652 0.942243 0.00000000 Energy to separate low and high energystates: 0.08167 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97510 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1988 0.0286 2.1284 4.3195 0.0000 1.2659 1.2803 1.1737 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0919 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2680 6.1229 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.543460 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4635 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2777 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.523017 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.562508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185934209 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314346713 Ry :2S 001: 2S -59.239712194 Ry :2PP001: 2P* -50.941801014 Ry :2P 001: 2P -50.024388909 Ry :3S 001: 3S -5.909045334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 395.725 0.000 0.000 395.725 :1S 002: 1S -860.146541782 Ry :2S 002: 2S -108.279272520 Ry :2PP002: 2P* -96.635773668 Ry :2P 002: 2P -93.948496562 Ry :3S 002: 3S -13.036886394 Ry :3PP002: 3P* -9.125871243 Ry :3P 002: 3P -8.756841859 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954778064 Ry :2S 003: 2S -157.563901263 Ry :2PP003: 2P* -143.302336316 Ry :2P 003: 2P -138.274294223 Ry :3S 003: 3S -23.562243005 Ry :3PP003: 3P* -18.383454981 Ry :3P 003: 3P -17.612669544 Ry :3DD003: 3D* -8.525713244 Ry :3D 003: 3D -8.391210086 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943554 0.000000 14883.126446 14889.069999 :RTO002: 2 39.205106 0.000000 34991.556557 35030.761663 :RTO003: 3 135.883061 0.000000 59854.076621 59989.959682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781798 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467958 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782451 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001524 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002625 :DIS : CHARGE DISTANCE ( 0.0002625 for atom 3 spin 1) 0.0001877 :BIG check (qbig,qrms,qtot) 0.875D-04 0.136D-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 13.06589 DISTAN 0.0001538 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000969 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.7214 Expected 0.5887 Next 0.6861 All 0.5136 :INFO : Bounds 0.158D+00 0.200D+00 0.146D+00 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 0.721 PRED 0.589 NEXT 0.686 :INFO : DMIXM and Projections 0.146D+00 0.686D+00 :DIRP : |BROYD|= 0.960D-03 |PRATT|= 0.425D-03 ANGLE= 11.3 DEGREES :DIRB : |BROYD|= 0.216D-02 |PRATT|= 0.772D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467266 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 118.042 0.000 0.000 -118.042 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -118.042 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -118.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46567E+00 :EFG001: EFG = 1.50148 *10**21 V / m**2 V20 TOT/SRF= 1.30032 -0.02713 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75074 0.00000 0.00000 -0.75074 0.00000 0.00000 0.00000 -0.75074 0.00000 0.00000 -0.75074 0.00000 0.00000 0.00000 1.50148 0.00000 0.00000 1.50148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.52187 *10**21 V / m**2 V20 TOT/SRF= 0.45195 -0.00518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26094 0.00000 0.00000 -0.26094 0.00000 0.00000 0.00000 -0.26094 0.00000 0.00000 -0.26094 0.00000 0.00000 0.00000 0.52187 0.00000 0.00000 0.52187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.61661 *10**21 V / m**2 V20 TOT/SRF= -2.26605 -0.04146 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30830 0.00000 0.00000 1.30830 0.00000 0.00000 0.00000 1.30830 0.00000 0.00000 1.30830 0.00000 0.00000 0.00000 -2.61661 0.00000 0.00000 -2.61661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.619 0.000 0.000 -511.619 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4111840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064939E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064939E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562243E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9562243E-03 :DEN : DENSITY INTEGRALS = -8590.151618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37708 -0.37708 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37708 -0.69395 v5,v5c,v5x -1.07103 -0.37708 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01762 -0.76369 v5,v5c,v5x -1.78131 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200986 -3.4200986 -3.4145055 -3.4145055 -3.4126503 :EIG00006: -3.4114330 -2.0541797 -2.0435406 -2.0435406 -2.0434781 :EIG00011: -2.0434781 -2.0431180 -2.0429185 -2.0427208 -2.0425305 :EIG00016: -2.0420895 -2.0420560 -0.7355544 -0.7293977 -0.7293977 :EIG00021: -0.3699403 -0.2423351 0.1316748 0.2492798 0.2664121 :EIG00026: 0.2664121 0.3115692 0.3429777 0.3429777 0.4179709 :EIG00031: 0.4221148 0.4640129 0.4839644 0.4839644 0.5094497 :EIG00036: 0.6198119 0.6827139 0.6827139 0.7244082 0.7260106 :EIG00041: 0.8574767 0.8820308 0.8843612 0.9359940 0.9502083 :EIG00046: 0.9502083 1.1346792 1.2025691 1.2025691 1.2270125 :EIG00051: 1.2621931 1.2621931 1.4222003 1.4222003 1.4360028 :EIG00056: 1.4367461 1.4530015 1.5245928 1.5663430 1.8144709 :EIG00061: 1.8927751 1.9162214 1.9563589 1.9563589 1.9976161 :EIG00066: 1.9976161 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262843 0.298664 2.00000000 :BAN00027: 27 0.276054 0.319307 2.00000000 :BAN00028: 28 0.300433 0.350884 2.00000000 :BAN00029: 29 0.326115 0.382052 2.00000000 :BAN00030: 30 0.360468 0.420892 2.00000000 :BAN00031: 31 0.366787 0.464105 2.00000000 :BAN00032: 32 0.395022 0.473744 2.00000000 :BAN00033: 33 0.410853 0.493144 1.95015824 :BAN00034: 34 0.429221 0.503718 1.81224447 :BAN00035: 35 0.445940 0.571240 0.17834797 :BAN00036: 36 0.446599 0.629270 0.05926184 :BAN00037: 37 0.533106 0.682857 0.00000000 :BAN00038: 38 0.534479 0.714899 0.00000000 :BAN00039: 39 0.673549 0.815725 0.00000000 :BAN00040: 40 0.726011 0.865060 0.00000000 :BAN00041: 41 0.808642 0.942236 0.00000000 Energy to separate low and high energystates: 0.08167 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2659 1.2802 1.1737 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2681 6.1230 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.541212 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.524323 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.562972 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186679137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314352565 Ry :2S 001: 2S -59.239742026 Ry :2PP001: 2P* -50.941828481 Ry :2P 001: 2P -50.024416584 Ry :3S 001: 3S -5.909060375 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.493 0.000 0.000 394.493 :1S 002: 1S -860.146656351 Ry :2S 002: 2S -108.279363834 Ry :2PP002: 2P* -96.635869383 Ry :2P 002: 2P -93.948591690 Ry :3S 002: 3S -13.036921867 Ry :3PP002: 3P* -9.125906291 Ry :3P 002: 3P -8.756875919 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954909458 Ry :2S 003: 2S -157.563999580 Ry :2PP003: 2P* -143.302441330 Ry :2P 003: 2P -138.274398111 Ry :3S 003: 3S -23.562267305 Ry :3PP003: 3P* -18.383480374 Ry :3P 003: 3P -17.612693445 Ry :3DD003: 3D* -8.525741089 Ry :3D 003: 3D -8.391237404 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943364 0.000000 14883.117987 14889.061351 :RTO002: 2 39.205143 0.000000 34991.554076 35030.759219 :RTO003: 3 135.882890 0.000000 59854.078014 59989.960904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655170 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468050 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467266 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001638 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000723 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001409 :DIS : CHARGE DISTANCE ( 0.0001638 for atom 1 spin 1) 0.0001226 :BIG check (qbig,qrms,qtot) 0.546D-04 0.916D-04 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 13.06704 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0000587 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.6495 Expected 0.6861 Next 0.6649 All 0.6287 :INFO : Bounds 0.232D+00 0.200D+00 0.150D+00 0.150D+00 :DIRM : MEMORY 8/8 RESCALE 3.358 RED 0.650 PRED 0.686 NEXT 0.665 :INFO : DMIXM and Projections 0.150D+00 0.665D+00 :DIRP : |BROYD|= 0.103D-02 |PRATT|= 0.272D-03 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.486D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.150 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691503 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467385 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 117.126 0.000 0.000 -117.126 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -117.126 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -117.126000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46567E+00 :EFG001: EFG = 1.49419 *10**21 V / m**2 V20 TOT/SRF= 1.29401 -0.02708 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74710 0.00000 0.00000 -0.74710 0.00000 0.00000 0.00000 -0.74710 0.00000 0.00000 -0.74710 0.00000 0.00000 0.00000 1.49419 0.00000 0.00000 1.49419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.51432 *10**21 V / m**2 V20 TOT/SRF= 0.44541 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25716 0.00000 0.00000 -0.25716 0.00000 0.00000 0.00000 -0.25716 0.00000 0.00000 -0.25716 0.00000 0.00000 0.00000 0.51432 0.00000 0.00000 0.51432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28078E+00 :EFG003: EFG = -2.61112 *10**21 V / m**2 V20 TOT/SRF= -2.26130 -0.04142 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30556 0.00000 0.00000 1.30556 0.00000 0.00000 0.00000 1.30556 0.00000 0.00000 1.30556 0.00000 0.00000 0.00000 -2.61112 0.00000 0.00000 -2.61112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.545 0.000 0.000 -510.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537916E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9537916E-03 :DEN : DENSITY INTEGRALS = -8590.151462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37707 -0.37707 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37707 -0.69397 v5,v5c,v5x -1.07104 -0.37707 -0.69397 :VZERY:v0,v0c,v0x -1.78133 -1.01762 -0.76371 v5,v5c,v5x -1.78133 -1.01762 -0.76371 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201019 -3.4201019 -3.4145089 -3.4145089 -3.4126369 :EIG00006: -3.4114195 -2.0541596 -2.0435444 -2.0435444 -2.0434819 :EIG00011: -2.0434819 -2.0431272 -2.0429276 -2.0427229 -2.0425327 :EIG00016: -2.0420987 -2.0420653 -0.7355434 -0.7293765 -0.7293765 :EIG00021: -0.3699363 -0.2423310 0.1316804 0.2492802 0.2664137 :EIG00026: 0.2664137 0.3115658 0.3429796 0.3429796 0.4179750 :EIG00031: 0.4221184 0.4640079 0.4839668 0.4839668 0.5094449 :EIG00036: 0.6198054 0.6827157 0.6827157 0.7244063 0.7260130 :EIG00041: 0.8574745 0.8820324 0.8843610 0.9360106 0.9502160 :EIG00046: 0.9502160 1.1346785 1.2025689 1.2025689 1.2270130 :EIG00051: 1.2622016 1.2622016 1.4222009 1.4222009 1.4360007 :EIG00056: 1.4367432 1.4530110 1.5245862 1.5663435 1.8144687 :EIG00061: 1.8927760 1.9162220 1.9563637 1.9563637 1.9976189 :EIG00066: 1.9976189 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262845 0.298662 2.00000000 :BAN00027: 27 0.276055 0.319308 2.00000000 :BAN00028: 28 0.300436 0.350884 2.00000000 :BAN00029: 29 0.326115 0.382051 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366790 0.464100 2.00000000 :BAN00032: 32 0.395022 0.473744 2.00000000 :BAN00033: 33 0.410857 0.493147 1.95015324 :BAN00034: 34 0.429224 0.503718 1.81222578 :BAN00035: 35 0.445937 0.571241 0.17835608 :BAN00036: 36 0.446602 0.629264 0.05926489 :BAN00037: 37 0.533107 0.682858 0.00000000 :BAN00038: 38 0.534480 0.714902 0.00000000 :BAN00039: 39 0.673550 0.815727 0.00000000 :BAN00040: 40 0.726013 0.865058 0.00000000 :BAN00041: 41 0.808639 0.942242 0.00000000 Energy to separate low and high energystates: 0.08168 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2659 1.2803 1.1737 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2681 6.1230 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.546485 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814704 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.525434 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846850 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.562677 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186574372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314294344 Ry :2S 001: 2S -59.239710596 Ry :2PP001: 2P* -50.941793541 Ry :2P 001: 2P -50.024381960 Ry :3S 001: 3S -5.909057817 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.892 0.000 0.000 393.892 :1S 002: 1S -860.146695208 Ry :2S 002: 2S -108.279393354 Ry :2PP002: 2P* -96.635900689 Ry :2P 002: 2P -93.948622762 Ry :3S 002: 3S -13.036928483 Ry :3PP002: 3P* -9.125912775 Ry :3P 002: 3P -8.756882004 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954966034 Ry :2S 003: 2S -157.564036928 Ry :2PP003: 2P* -143.302482691 Ry :2P 003: 2P -138.274438800 Ry :3S 003: 3S -23.562258412 Ry :3PP003: 3P* -18.383472192 Ry :3P 003: 3P -17.612684338 Ry :3DD003: 3D* -8.525734637 Ry :3D 003: 3D -8.391230628 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943397 0.000000 14883.114691 14889.058088 :RTO002: 2 39.205079 0.000000 34991.553328 35030.758407 :RTO003: 3 135.882517 0.000000 59854.078994 59989.961511 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655499 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467957 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691503 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467385 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000537 :DIS : CHARGE DISTANCE ( 0.0000976 for atom 1 spin 1) 0.0000714 :BIG check (qbig,qrms,qtot) 0.325D-04 0.527D-04 0.714D-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 13.06851 DISTAN 0.0000551 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0000324 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 0.5360 Expected 0.6649 Next 0.3965 All 0.5435 :INFO : Bounds 0.277D+00 0.200D+00 0.252D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.090 RED 0.536 PRED 0.665 NEXT 0.396 :INFO : DMIXM and Projections 0.200D+00 0.396D+00 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.173D-03 ANGLE= 12.7 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.343D-03 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781982 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912793 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.653 0.000 0.000 -116.653 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.653 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.653000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49153 *10**21 V / m**2 V20 TOT/SRF= 1.29171 -0.02706 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74577 0.00000 0.00000 -0.74577 0.00000 0.00000 0.00000 -0.74577 0.00000 0.00000 -0.74577 0.00000 0.00000 0.00000 1.49153 0.00000 0.00000 1.49153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50993 *10**21 V / m**2 V20 TOT/SRF= 0.44161 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25496 0.00000 0.00000 -0.25496 0.00000 0.00000 0.00000 -0.25496 0.00000 0.00000 -0.25496 0.00000 0.00000 0.00000 0.50993 0.00000 0.00000 0.50993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.60992 *10**21 V / m**2 V20 TOT/SRF= -2.26025 -0.04137 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30496 0.00000 0.00000 1.30496 0.00000 0.00000 0.00000 1.30496 0.00000 0.00000 1.30496 0.00000 0.00000 0.00000 -2.60992 0.00000 0.00000 -2.60992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.808 0.000 0.000 -510.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113827E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113827E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523694E-03 :DEN : DENSITY INTEGRALS = -8590.154448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37704 -0.69399 v5,v5c,v5x -1.07103 -0.37704 -0.69399 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4201067 -3.4201067 -3.4145136 -3.4145136 -3.4126367 :EIG00006: -3.4114193 -2.0541291 -2.0435225 -2.0435225 -2.0434600 :EIG00011: -2.0434600 -2.0431082 -2.0429086 -2.0427002 -2.0425100 :EIG00016: -2.0420797 -2.0420462 -0.7355224 -0.7293448 -0.7293448 :EIG00021: -0.3699382 -0.2423308 0.1316858 0.2492747 0.2664078 :EIG00026: 0.2664078 0.3115565 0.3429745 0.3429745 0.4179737 :EIG00031: 0.4221119 0.4639999 0.4839621 0.4839621 0.5094379 :EIG00036: 0.6198147 0.6827192 0.6827192 0.7244056 0.7260168 :EIG00041: 0.8574683 0.8820429 0.8843543 0.9360380 0.9502267 :EIG00046: 0.9502267 1.1346774 1.2025701 1.2025701 1.2270212 :EIG00051: 1.2622081 1.2622081 1.4222024 1.4222024 1.4359992 :EIG00056: 1.4367428 1.4530134 1.5245831 1.5663399 1.8144635 :EIG00061: 1.8927743 1.9162369 1.9563685 1.9563685 1.9976184 :EIG00066: 1.9976184 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262839 0.298659 2.00000000 :BAN00027: 27 0.276050 0.319302 2.00000000 :BAN00028: 28 0.300433 0.350876 2.00000000 :BAN00029: 29 0.326111 0.382043 2.00000000 :BAN00030: 30 0.360464 0.420890 2.00000000 :BAN00031: 31 0.366783 0.464092 2.00000000 :BAN00032: 32 0.395019 0.473748 2.00000000 :BAN00033: 33 0.410852 0.493142 1.95016302 :BAN00034: 34 0.429222 0.503718 1.81221338 :BAN00035: 35 0.445933 0.571242 0.17835085 :BAN00036: 36 0.446597 0.629273 0.05925721 :BAN00037: 37 0.533103 0.682862 0.00000000 :BAN00038: 38 0.534475 0.714905 0.00000000 :BAN00039: 39 0.673549 0.815731 0.00000000 :BAN00040: 40 0.726017 0.865064 0.00000000 :BAN00041: 41 0.808640 0.942252 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56828 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2659 1.2803 1.1737 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2680 6.1230 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.547874 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2777 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.526500 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.562154 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186075766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314244391 Ry :2S 001: 2S -59.239681881 Ry :2PP001: 2P* -50.941761879 Ry :2P 001: 2P -50.024350570 Ry :3S 001: 3S -5.909059937 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.044 0.000 0.000 394.044 :1S 002: 1S -860.146653909 Ry :2S 002: 2S -108.279355869 Ry :2PP002: 2P* -96.635862408 Ry :2P 002: 2P -93.948584585 Ry :3S 002: 3S -13.036906117 Ry :3PP002: 3P* -9.125890623 Ry :3P 002: 3P -8.756860191 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954958515 Ry :2S 003: 2S -157.564022284 Ry :2PP003: 2P* -143.302469505 Ry :2P 003: 2P -138.274425367 Ry :3S 003: 3S -23.562228016 Ry :3PP003: 3P* -18.383442050 Ry :3P 003: 3P -17.612653897 Ry :3DD003: 3D* -8.525705105 Ry :3D 003: 3D -8.391200991 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943530 0.000000 14883.106581 14889.050111 :RTO002: 2 39.204924 0.000000 34991.549205 35030.754129 :RTO003: 3 135.881983 0.000000 59854.078361 59989.960345 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655029 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782476 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467597 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781982 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000518 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000518 for atom 1 spin 1) 0.0000282 :BIG check (qbig,qrms,qtot) 0.173D-04 0.242D-04 0.282D-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 13.06935 DISTAN 0.0000251 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0000153 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.289D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.4643 Expected 0.3965 Next 0.5402 All 0.4686 :INFO : Bounds 0.400D+00 0.200D+00 0.185D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 2.886 RED 0.464 PRED 0.396 NEXT 0.540 :INFO : DMIXM and Projections 0.185D+00 0.540D+00 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.681D-04 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.146D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690921 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138641 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.764 0.000 0.000 -116.764 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.764 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.764000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49185 *10**21 V / m**2 V20 TOT/SRF= 1.29198 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74592 0.00000 0.00000 -0.74592 0.00000 0.00000 0.00000 -0.74592 0.00000 0.00000 -0.74592 0.00000 0.00000 0.00000 1.49185 0.00000 0.00000 1.49185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50963 *10**21 V / m**2 V20 TOT/SRF= 0.44135 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25481 0.00000 0.00000 -0.25481 0.00000 0.00000 0.00000 -0.25481 0.00000 0.00000 -0.25481 0.00000 0.00000 0.00000 0.50963 0.00000 0.00000 0.50963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61029 *10**21 V / m**2 V20 TOT/SRF= -2.26058 -0.04136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30515 0.00000 0.00000 1.30515 0.00000 0.00000 0.00000 1.30515 0.00000 0.00000 1.30515 0.00000 0.00000 0.00000 -2.61029 0.00000 0.00000 -2.61029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.907 0.000 0.000 -510.907 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4113929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9521368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9521368E-03 :DEN : DENSITY INTEGRALS = -8590.155440 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37704 -0.69399 v5,v5c,v5x -1.07103 -0.37704 -0.69399 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200953 -3.4200953 -3.4145021 -3.4145021 -3.4126291 :EIG00006: -3.4114117 -2.0541282 -2.0435175 -2.0435175 -2.0434550 :EIG00011: -2.0434550 -2.0431035 -2.0429040 -2.0426952 -2.0425049 :EIG00016: -2.0420750 -2.0420415 -0.7355229 -0.7293435 -0.7293435 :EIG00021: -0.3699372 -0.2423299 0.1316886 0.2492802 0.2664118 :EIG00026: 0.2664118 0.3115656 0.3429773 0.3429773 0.4179787 :EIG00031: 0.4221173 0.4640104 0.4839672 0.4839672 0.5094490 :EIG00036: 0.6198139 0.6827226 0.6827226 0.7244053 0.7260200 :EIG00041: 0.8574713 0.8820431 0.8843561 0.9360394 0.9502275 :EIG00046: 0.9502275 1.1346771 1.2025715 1.2025715 1.2270232 :EIG00051: 1.2622099 1.2622099 1.4222033 1.4222033 1.4359987 :EIG00056: 1.4367433 1.4530142 1.5245836 1.5663426 1.8144624 :EIG00061: 1.8927749 1.9162371 1.9563697 1.9563697 1.9976186 :EIG00066: 1.9976186 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300438 0.350882 2.00000000 :BAN00029: 29 0.326115 0.382051 2.00000000 :BAN00030: 30 0.360469 0.420895 2.00000000 :BAN00031: 31 0.366789 0.464102 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016022 :BAN00034: 34 0.429228 0.503722 1.81222417 :BAN00035: 35 0.445940 0.571247 0.17835430 :BAN00036: 36 0.446604 0.629273 0.05926132 :BAN00037: 37 0.533112 0.682865 0.00000000 :BAN00038: 38 0.534484 0.714909 0.00000000 :BAN00039: 39 0.673553 0.815732 0.00000000 :BAN00040: 40 0.726020 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942253 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2659 1.2803 1.1737 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2681 6.1230 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.546753 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814692 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2777 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.526443 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.562031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185724238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314223657 Ry :2S 001: 2S -59.239664777 Ry :2PP001: 2P* -50.941744265 Ry :2P 001: 2P -50.024333006 Ry :3S 001: 3S -5.909049372 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.105 0.000 0.000 394.105 :1S 002: 1S -860.146644014 Ry :2S 002: 2S -108.279346771 Ry :2PP002: 2P* -96.635853140 Ry :2P 002: 2P -93.948575339 Ry :3S 002: 3S -13.036900881 Ry :3PP002: 3P* -9.125885441 Ry :3P 002: 3P -8.756855101 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954961664 Ry :2S 003: 2S -157.564024133 Ry :2PP003: 2P* -143.302471588 Ry :2P 003: 2P -138.274427407 Ry :3S 003: 3S -23.562227838 Ry :3PP003: 3P* -18.383441899 Ry :3P 003: 3P -17.612653706 Ry :3DD003: 3D* -8.525704988 Ry :3D 003: 3D -8.391200860 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943528 0.000000 14883.102587 14889.046115 :RTO002: 2 39.204926 0.000000 34991.547233 35030.752159 :RTO003: 3 135.882004 0.000000 59854.077884 59989.959888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690921 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138641 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000119 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DIS : CHARGE DISTANCE ( 0.0000174 for atom 2 spin 1) 0.0000148 :BIG check (qbig,qrms,qtot) 0.581D-05 0.106D-04 0.148D-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 13.06954 DISTAN 0.0000179 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0000096 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.269D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.6710 Expected 0.5402 Next 0.4578 All 0.6457 :INFO : Bounds 0.287D+00 0.200D+00 0.218D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.691 RED 0.671 PRED 0.540 NEXT 0.458 :INFO : DMIXM and Projections 0.200D+00 0.458D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.487D-04 ANGLE= 11.7 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.101D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912793 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.802 0.000 0.000 -116.802 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.802 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49104 *10**21 V / m**2 V20 TOT/SRF= 1.29128 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74552 0.00000 0.00000 -0.74552 0.00000 0.00000 0.00000 -0.74552 0.00000 0.00000 -0.74552 0.00000 0.00000 0.00000 1.49104 0.00000 0.00000 1.49104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50951 *10**21 V / m**2 V20 TOT/SRF= 0.44125 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25476 0.00000 0.00000 -0.25476 0.00000 0.00000 0.00000 -0.25476 0.00000 0.00000 -0.25476 0.00000 0.00000 0.00000 0.50951 0.00000 0.00000 0.50951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61044 *10**21 V / m**2 V20 TOT/SRF= -2.26071 -0.04136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30522 0.00000 0.00000 1.30522 0.00000 0.00000 0.00000 1.30522 0.00000 0.00000 1.30522 0.00000 0.00000 0.00000 -2.61044 0.00000 0.00000 -2.61044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.059 0.000 0.000 -511.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9518905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9518905E-03 :DEN : DENSITY INTEGRALS = -8590.155383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37704 -0.69400 v5,v5c,v5x -1.07103 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200982 -3.4200982 -3.4145050 -3.4145050 -3.4126297 :EIG00006: -3.4114123 -2.0541284 -2.0435161 -2.0435161 -2.0434536 :EIG00011: -2.0434536 -2.0431019 -2.0429023 -2.0426939 -2.0425036 :EIG00016: -2.0420733 -2.0420399 -0.7355233 -0.7293433 -0.7293433 :EIG00021: -0.3699372 -0.2423296 0.1316889 0.2492786 0.2664112 :EIG00026: 0.2664112 0.3115632 0.3429770 0.3429770 0.4179785 :EIG00031: 0.4221166 0.4640073 0.4839663 0.4839663 0.5094462 :EIG00036: 0.6198139 0.6827230 0.6827230 0.7244050 0.7260200 :EIG00041: 0.8574699 0.8820429 0.8843560 0.9360408 0.9502275 :EIG00046: 0.9502275 1.1346774 1.2025718 1.2025718 1.2270237 :EIG00051: 1.2622103 1.2622103 1.4222036 1.4222036 1.4359994 :EIG00056: 1.4367430 1.4530133 1.5245834 1.5663420 1.8144620 :EIG00061: 1.8927743 1.9162370 1.9563697 1.9563697 1.9976183 :EIG00066: 1.9976183 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300437 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382049 2.00000000 :BAN00030: 30 0.360468 0.420895 2.00000000 :BAN00031: 31 0.366787 0.464099 2.00000000 :BAN00032: 32 0.395024 0.473751 2.00000000 :BAN00033: 33 0.410858 0.493146 1.95016267 :BAN00034: 34 0.429227 0.503722 1.81222039 :BAN00035: 35 0.445938 0.571246 0.17835598 :BAN00036: 36 0.446603 0.629273 0.05926096 :BAN00037: 37 0.533110 0.682866 0.00000000 :BAN00038: 38 0.534482 0.714909 0.00000000 :BAN00039: 39 0.673553 0.815732 0.00000000 :BAN00040: 40 0.726020 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942253 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4479 6.1989 0.0286 2.1284 4.3195 0.0000 1.2659 1.2803 1.1737 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3822 0.2681 6.1230 0.4010 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.547502 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814686 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5283 1.0674 0.0000 2.0056 2.0058 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0837 0.2777 1.5833 0.2691 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.526497 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8744 3.7422 0.0000 0.0399 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2580 0.1084 0.2718 0.2123 0.3384 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.561911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185741953 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5396535577 = 26.219001759 sum_i Sigma_oo(i)*n(i)/2= 82.202562101 *n/2= 82.1905402347 :EORB -0.683667791532 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228444 Ry :2S 001: 2S -59.239669207 Ry :2PP001: 2P* -50.941748795 Ry :2P 001: 2P -50.024337528 Ry :3S 001: 3S -5.909051585 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.199 0.000 0.000 394.199 :1S 002: 1S -860.146643131 Ry :2S 002: 2S -108.279345622 Ry :2PP002: 2P* -96.635852056 Ry :2P 002: 2P -93.948574244 Ry :3S 002: 3S -13.036899352 Ry :3PP002: 3P* -9.125883916 Ry :3P 002: 3P -8.756853579 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954959276 Ry :2S 003: 2S -157.564022354 Ry :2PP003: 2P* -143.302469647 Ry :2P 003: 2P -138.274425491 Ry :3S 003: 3S -23.562228368 Ry :3PP003: 3P* -18.383442385 Ry :3P 003: 3P -17.612654234 Ry :3DD003: 3D* -8.525705340 Ry :3D 003: 3D -8.391201227 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943533 0.000000 14883.099539 14889.043072 :RTO002: 2 39.204902 0.000000 34991.545747 35030.750648 :RTO003: 3 135.882028 0.000000 59854.077350 59989.959378 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138763 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0000101 for atom 1 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.335D-05 0.659D-05 0.930D-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 13.06973 DISTAN 0.0000105 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0000065 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.256D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.6342 Expected 0.4578 Next 0.1665 All 0.6590 :INFO : Bounds 0.304D+00 0.200D+00 0.601D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.555 RED 0.634 PRED 0.458 NEXT 0.166 :INFO : DMIXM and Projections 0.200D+00 0.166D+00 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.272D-04 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.655D-04 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690673 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.912796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.860 0.000 0.000 -116.860 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.860 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49023 *10**21 V / m**2 V20 TOT/SRF= 1.29058 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74512 0.00000 0.00000 -0.74512 0.00000 0.00000 0.00000 -0.74512 0.00000 0.00000 -0.74512 0.00000 0.00000 0.00000 1.49023 0.00000 0.00000 1.49023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50941 *10**21 V / m**2 V20 TOT/SRF= 0.44116 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 0.00000 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 0.00000 0.00000 0.00000 0.50941 0.00000 0.00000 0.50941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61067 *10**21 V / m**2 V20 TOT/SRF= -2.26091 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 0.00000 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 0.00000 0.00000 0.00000 -2.61067 0.00000 0.00000 -2.61067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.225 0.000 0.000 -511.225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114181E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114181E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064175E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515696E-03 :DEN : DENSITY INTEGRALS = -8590.155523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37704 -0.69400 v5,v5c,v5x -1.07104 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200981 -3.4200981 -3.4145049 -3.4145049 -3.4126279 :EIG00006: -3.4114105 -2.0541283 -2.0435143 -2.0435143 -2.0434518 :EIG00011: -2.0434518 -2.0430998 -2.0429003 -2.0426922 -2.0425019 :EIG00016: -2.0420713 -2.0420378 -0.7355236 -0.7293427 -0.7293427 :EIG00021: -0.3699369 -0.2423292 0.1316898 0.2492782 0.2664118 :EIG00026: 0.2664118 0.3115631 0.3429774 0.3429774 0.4179797 :EIG00031: 0.4221177 0.4640069 0.4839669 0.4839669 0.5094462 :EIG00036: 0.6198138 0.6827243 0.6827243 0.7244047 0.7260206 :EIG00041: 0.8574694 0.8820429 0.8843566 0.9360424 0.9502278 :EIG00046: 0.9502278 1.1346779 1.2025724 1.2025724 1.2270245 :EIG00051: 1.2622111 1.2622111 1.4222043 1.4222043 1.4360001 :EIG00056: 1.4367428 1.4530127 1.5245834 1.5663422 1.8144614 :EIG00061: 1.8927738 1.9162369 1.9563701 1.9563701 1.9976181 :EIG00066: 1.9976181 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300438 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382050 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464099 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016360 :BAN00034: 34 0.429228 0.503723 1.81221717 :BAN00035: 35 0.445938 0.571247 0.17835752 :BAN00036: 36 0.446603 0.629273 0.05926171 :BAN00037: 37 0.533110 0.682867 0.00000000 :BAN00038: 38 0.534483 0.714909 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726021 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942254 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.591859 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541450 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846664 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571088 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187158525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314227810 Ry :2S 001: 2S -59.239669054 Ry :2PP001: 2P* -50.941748621 Ry :2P 001: 2P -50.024337359 Ry :3S 001: 3S -5.909050931 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.300 0.000 0.000 394.300 :1S 002: 1S -860.146641751 Ry :2S 002: 2S -108.279343938 Ry :2PP002: 2P* -96.635850446 Ry :2P 002: 2P -93.948572623 Ry :3S 002: 3S -13.036897404 Ry :3PP002: 3P* -9.125881976 Ry :3P 002: 3P -8.756851650 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954957508 Ry :2S 003: 2S -157.564020858 Ry :2PP003: 2P* -143.302468049 Ry :2P 003: 2P -138.274423907 Ry :3S 003: 3S -23.562228719 Ry :3PP003: 3P* -18.383442697 Ry :3P 003: 3P -17.612654579 Ry :3DD003: 3D* -8.525705524 Ry :3D 003: 3D -8.391201422 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944550 0.000000 14883.095222 14889.039773 :RTO002: 2 39.202500 0.000000 34991.543666 35030.746167 :RTO003: 3 135.880337 0.000000 59854.076658 59989.956995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652059 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137636 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466102 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690673 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003865 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001205 :DIS : CHARGE DISTANCE ( 0.0003865 for atom 1 spin 1) 0.0002211 :BIG check (qbig,qrms,qtot) 0.129D-03 0.183D-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 13.06999 DISTAN 0.0001656 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003014 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.257D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 34.4887 Expected 0.1665 Next 0.0166 All 42.4598 :INFO : Bounds 0.100D+00 0.200D+00 0.603D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.570 RED 34.489 PRED 0.166 NEXT 0.017 :INFO : DMIXM and Projections 0.100D+00 0.166D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.216D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.139D-02 ANGLE= 56.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.925 0.000 0.000 -116.925 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.925 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.925000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49092 *10**21 V / m**2 V20 TOT/SRF= 1.29118 -0.02705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74546 0.00000 0.00000 -0.74546 0.00000 0.00000 0.00000 -0.74546 0.00000 0.00000 -0.74546 0.00000 0.00000 0.00000 1.49092 0.00000 0.00000 1.49092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50951 *10**21 V / m**2 V20 TOT/SRF= 0.44125 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25475 0.00000 0.00000 -0.25475 0.00000 0.00000 0.00000 -0.25475 0.00000 0.00000 -0.25475 0.00000 0.00000 0.00000 0.50951 0.00000 0.00000 0.50951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61034 *10**21 V / m**2 V20 TOT/SRF= -2.26062 -0.04136 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30517 0.00000 0.00000 1.30517 0.00000 0.00000 0.00000 1.30517 0.00000 0.00000 1.30517 0.00000 0.00000 0.00000 -2.61034 0.00000 0.00000 -2.61034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.048 0.000 0.000 -511.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064037E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9519211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9519211E-03 :DEN : DENSITY INTEGRALS = -8590.155505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37704 -0.69399 v5,v5c,v5x -1.07103 -0.37704 -0.69399 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200977 -3.4200977 -3.4145045 -3.4145045 -3.4126283 :EIG00006: -3.4114109 -2.0541280 -2.0435159 -2.0435159 -2.0434534 :EIG00011: -2.0434534 -2.0431016 -2.0429021 -2.0426936 -2.0425033 :EIG00016: -2.0420731 -2.0420396 -0.7355228 -0.7293429 -0.7293429 :EIG00021: -0.3699373 -0.2423297 0.1316888 0.2492784 0.2664115 :EIG00026: 0.2664115 0.3115630 0.3429771 0.3429771 0.4179792 :EIG00031: 0.4221175 0.4640075 0.4839668 0.4839668 0.5094463 :EIG00036: 0.6198143 0.6827234 0.6827234 0.7244051 0.7260200 :EIG00041: 0.8574701 0.8820433 0.8843562 0.9360410 0.9502276 :EIG00046: 0.9502276 1.1346777 1.2025717 1.2025717 1.2270237 :EIG00051: 1.2622102 1.2622102 1.4222037 1.4222037 1.4359994 :EIG00056: 1.4367431 1.4530134 1.5245835 1.5663420 1.8144621 :EIG00061: 1.8927742 1.9162373 1.9563696 1.9563696 1.9976184 :EIG00066: 1.9976184 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300437 0.350881 2.00000000 :BAN00029: 29 0.326114 0.382050 2.00000000 :BAN00030: 30 0.360469 0.420895 2.00000000 :BAN00031: 31 0.366788 0.464099 2.00000000 :BAN00032: 32 0.395024 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016276 :BAN00034: 34 0.429228 0.503723 1.81221905 :BAN00035: 35 0.445938 0.571247 0.17835618 :BAN00036: 36 0.446603 0.629273 0.05926201 :BAN00037: 37 0.533110 0.682866 0.00000000 :BAN00038: 38 0.534483 0.714909 0.00000000 :BAN00039: 39 0.673553 0.815732 0.00000000 :BAN00040: 40 0.726020 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942253 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.591588 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814575 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541427 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846664 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571260 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187195050 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314225372 Ry :2S 001: 2S -59.239666505 Ry :2PP001: 2P* -50.941746012 Ry :2P 001: 2P -50.024334752 Ry :3S 001: 3S -5.909050715 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.192 0.000 0.000 394.192 :1S 002: 1S -860.146642089 Ry :2S 002: 2S -108.279344849 Ry :2PP002: 2P* -96.635851232 Ry :2P 002: 2P -93.948573427 Ry :3S 002: 3S -13.036899069 Ry :3PP002: 3P* -9.125883636 Ry :3P 002: 3P -8.756853306 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954958524 Ry :2S 003: 2S -157.564021708 Ry :2PP003: 2P* -143.302468990 Ry :2P 003: 2P -138.274424837 Ry :3S 003: 3S -23.562227698 Ry :3PP003: 3P* -18.383441718 Ry :3P 003: 3P -17.612653567 Ry :3DD003: 3D* -8.525704689 Ry :3D 003: 3D -8.391200575 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944552 0.000000 14883.100291 14889.044843 :RTO002: 2 39.202516 0.000000 34991.546109 35030.748625 :RTO003: 3 135.880302 0.000000 59854.077461 59989.957763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003929 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001196 :DIS : CHARGE DISTANCE ( 0.0003929 for atom 1 spin 1) 0.0002215 :BIG check (qbig,qrms,qtot) 0.131D-03 0.185D-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 13.06970 DISTAN 0.0001649 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002984 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.9929 Expected 0.0166 Next 0.0089 All 0.9903 :INFO : Bounds 0.101D+00 0.200D+00 0.113D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 2.594 RED 0.993 PRED 0.017 NEXT 0.009 :INFO : DMIXM and Projections 0.101D+00 0.887D-02 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.219D-03 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.139D-02 ANGLE= 130.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.856 0.000 0.000 -116.856 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.856 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.856000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49017 *10**21 V / m**2 V20 TOT/SRF= 1.29053 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74509 0.00000 0.00000 -0.74509 0.00000 0.00000 0.00000 -0.74509 0.00000 0.00000 -0.74509 0.00000 0.00000 0.00000 1.49017 0.00000 0.00000 1.49017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50931 *10**21 V / m**2 V20 TOT/SRF= 0.44108 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25466 0.00000 0.00000 -0.25466 0.00000 0.00000 0.00000 -0.25466 0.00000 0.00000 -0.25466 0.00000 0.00000 0.00000 0.50931 0.00000 0.00000 0.50931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61051 *10**21 V / m**2 V20 TOT/SRF= -2.26077 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30526 0.00000 0.00000 1.30526 0.00000 0.00000 0.00000 1.30526 0.00000 0.00000 1.30526 0.00000 0.00000 0.00000 -2.61051 0.00000 0.00000 -2.61051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.215 0.000 0.000 -511.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064123E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064123E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515463E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515463E-03 :DEN : DENSITY INTEGRALS = -8590.155663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37704 -0.69400 v5,v5c,v5x -1.07103 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200976 -3.4200976 -3.4145044 -3.4145044 -3.4126273 :EIG00006: -3.4114099 -2.0541271 -2.0435139 -2.0435139 -2.0434514 :EIG00011: -2.0434514 -2.0430995 -2.0429000 -2.0426917 -2.0425015 :EIG00016: -2.0420710 -2.0420375 -0.7355226 -0.7293415 -0.7293415 :EIG00021: -0.3699372 -0.2423294 0.1316899 0.2492782 0.2664117 :EIG00026: 0.2664117 0.3115631 0.3429773 0.3429773 0.4179801 :EIG00031: 0.4221180 0.4640071 0.4839670 0.4839670 0.5094465 :EIG00036: 0.6198143 0.6827245 0.6827245 0.7244047 0.7260207 :EIG00041: 0.8574693 0.8820434 0.8843565 0.9360434 0.9502282 :EIG00046: 0.9502282 1.1346780 1.2025724 1.2025724 1.2270247 :EIG00051: 1.2622112 1.2622112 1.4222043 1.4222043 1.4360000 :EIG00056: 1.4367429 1.4530128 1.5245835 1.5663421 1.8144612 :EIG00061: 1.8927736 1.9162376 1.9563702 1.9563702 1.9976182 :EIG00066: 1.9976182 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300438 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382050 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464099 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016386 :BAN00034: 34 0.429228 0.503724 1.81221690 :BAN00035: 35 0.445938 0.571247 0.17835726 :BAN00036: 36 0.446604 0.629274 0.05926198 :BAN00037: 37 0.533111 0.682867 0.00000000 :BAN00038: 38 0.534483 0.714909 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726021 0.865065 0.00000000 :BAN00041: 41 0.808642 0.942254 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.591873 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541460 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846663 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571073 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187135321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314224792 Ry :2S 001: 2S -59.239666638 Ry :2PP001: 2P* -50.941746101 Ry :2P 001: 2P -50.024334849 Ry :3S 001: 3S -5.909050332 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.293 0.000 0.000 394.293 :1S 002: 1S -860.146640486 Ry :2S 002: 2S -108.279342925 Ry :2PP002: 2P* -96.635849385 Ry :2P 002: 2P -93.948571569 Ry :3S 002: 3S -13.036896986 Ry :3PP002: 3P* -9.125881563 Ry :3P 002: 3P -8.756851247 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954956709 Ry :2S 003: 2S -157.564019916 Ry :2PP003: 2P* -143.302467145 Ry :2P 003: 2P -138.274422997 Ry :3S 003: 3S -23.562227258 Ry :3PP003: 3P* -18.383441247 Ry :3P 003: 3P -17.612653120 Ry :3DD003: 3D* -8.525704106 Ry :3D 003: 3D -8.391200001 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944556 0.000000 14883.095513 14889.040070 :RTO002: 2 39.202502 0.000000 34991.543804 35030.746306 :RTO003: 3 135.880314 0.000000 59854.076715 59989.957029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785749 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001211 :DIS : CHARGE DISTANCE ( 0.0003915 for atom 1 spin 1) 0.0002230 :BIG check (qbig,qrms,qtot) 0.130D-03 0.185D-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 13.06999 DISTAN 0.0001661 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003024 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.262D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 1.0105 Expected 0.0089 Next 0.0075 All 1.0132 :INFO : Bounds 0.997D-01 0.200D+00 0.134D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 2.619 RED 1.010 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.997D-01 0.748D-02 :DIRP : |BROYD|= 0.104D-04 |PRATT|= 0.220D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.411D-04 |PRATT|= 0.139D-02 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.922 0.000 0.000 -116.922 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.922 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49018 *10**21 V / m**2 V20 TOT/SRF= 1.29053 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74509 0.00000 0.00000 -0.74509 0.00000 0.00000 0.00000 -0.74509 0.00000 0.00000 -0.74509 0.00000 0.00000 0.00000 1.49018 0.00000 0.00000 1.49018 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50935 *10**21 V / m**2 V20 TOT/SRF= 0.44111 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 0.50935 0.00000 0.00000 0.50935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61055 *10**21 V / m**2 V20 TOT/SRF= -2.26080 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30527 0.00000 0.00000 1.30527 0.00000 0.00000 0.00000 1.30527 0.00000 0.00000 1.30527 0.00000 0.00000 0.00000 -2.61055 0.00000 0.00000 -2.61055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.219 0.000 0.000 -511.219 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515670E-03 :DEN : DENSITY INTEGRALS = -8590.155639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07103 -0.37704 -0.69400 v5,v5c,v5x -1.07103 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200977 -3.4200977 -3.4145045 -3.4145045 -3.4126272 :EIG00006: -3.4114098 -2.0541277 -2.0435139 -2.0435139 -2.0434514 :EIG00011: -2.0434514 -2.0430995 -2.0429000 -2.0426917 -2.0425015 :EIG00016: -2.0420710 -2.0420375 -0.7355231 -0.7293421 -0.7293421 :EIG00021: -0.3699371 -0.2423293 0.1316898 0.2492782 0.2664119 :EIG00026: 0.2664119 0.3115631 0.3429774 0.3429774 0.4179801 :EIG00031: 0.4221181 0.4640071 0.4839671 0.4839671 0.5094465 :EIG00036: 0.6198141 0.6827245 0.6827245 0.7244047 0.7260207 :EIG00041: 0.8574694 0.8820432 0.8843566 0.9360429 0.9502280 :EIG00046: 0.9502280 1.1346780 1.2025723 1.2025723 1.2270246 :EIG00051: 1.2622111 1.2622111 1.4222043 1.4222043 1.4360001 :EIG00056: 1.4367429 1.4530127 1.5245835 1.5663421 1.8144613 :EIG00061: 1.8927737 1.9162373 1.9563701 1.9563701 1.9976182 :EIG00066: 1.9976182 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262843 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300438 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382050 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464099 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016375 :BAN00034: 34 0.429228 0.503724 1.81221664 :BAN00035: 35 0.445938 0.571247 0.17835745 :BAN00036: 36 0.446604 0.629273 0.05926216 :BAN00037: 37 0.533111 0.682867 0.00000000 :BAN00038: 38 0.534483 0.714909 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726021 0.865065 0.00000000 :BAN00041: 41 0.808642 0.942254 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079464 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.591950 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541453 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846664 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571088 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999995 :SUM : SUM OF EIGENVALUES = -83.187139150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314225428 Ry :2S 001: 2S -59.239667028 Ry :2PP001: 2P* -50.941746526 Ry :2P 001: 2P -50.024335270 Ry :3S 001: 3S -5.909050325 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.297 0.000 0.000 394.297 :1S 002: 1S -860.146640479 Ry :2S 002: 2S -108.279342924 Ry :2PP002: 2P* -96.635849382 Ry :2P 002: 2P -93.948571566 Ry :3S 002: 3S -13.036896991 Ry :3PP002: 3P* -9.125881568 Ry :3P 002: 3P -8.756851252 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954956739 Ry :2S 003: 2S -157.564020131 Ry :2PP003: 2P* -143.302467322 Ry :2P 003: 2P -138.274423180 Ry :3S 003: 3S -23.562227869 Ry :3PP003: 3P* -18.383441852 Ry :3P 003: 3P -17.612653733 Ry :3DD003: 3D* -8.525704696 Ry :3D 003: 3D -8.391200593 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944555 0.000000 14883.095705 14889.040260 :RTO002: 2 39.202500 0.000000 34991.543891 35030.746391 :RTO003: 3 135.880326 0.000000 59854.076728 59989.957053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652084 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785731 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003902 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001203 :DIS : CHARGE DISTANCE ( 0.0003902 for atom 1 spin 1) 0.0002223 :BIG check (qbig,qrms,qtot) 0.130D-03 0.185D-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 13.06998 DISTAN 0.0001657 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003016 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.274D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.9975 Expected 0.0075 Next 0.0055 All 0.9974 :INFO : Bounds 0.999D-01 0.200D+00 0.182D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 2.743 RED 0.998 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.999D-01 0.549D-02 :DIRP : |BROYD|= 0.187D-04 |PRATT|= 0.230D-03 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.689D-04 |PRATT|= 0.139D-02 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690709 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911926 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.922 0.000 0.000 -116.922 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.922 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49001 *10**21 V / m**2 V20 TOT/SRF= 1.29038 -0.02705 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74500 0.00000 0.00000 -0.74500 0.00000 0.00000 0.00000 -0.74500 0.00000 0.00000 -0.74500 0.00000 0.00000 0.00000 1.49001 0.00000 0.00000 1.49001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50935 *10**21 V / m**2 V20 TOT/SRF= 0.44111 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 0.50935 0.00000 0.00000 0.50935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61052 *10**21 V / m**2 V20 TOT/SRF= -2.26078 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30526 0.00000 0.00000 1.30526 0.00000 0.00000 0.00000 1.30526 0.00000 0.00000 1.30526 0.00000 0.00000 0.00000 -2.61052 0.00000 0.00000 -2.61052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.232 0.000 0.000 -511.232 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515297E-03 :DEN : DENSITY INTEGRALS = -8590.155495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37704 -0.69400 v5,v5c,v5x -1.07104 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200990 -3.4200990 -3.4145058 -3.4145058 -3.4126275 :EIG00006: -3.4114101 -2.0541289 -2.0435143 -2.0435143 -2.0434517 :EIG00011: -2.0434517 -2.0430998 -2.0429002 -2.0426921 -2.0425018 :EIG00016: -2.0420712 -2.0420378 -0.7355239 -0.7293432 -0.7293432 :EIG00021: -0.3699368 -0.2423291 0.1316897 0.2492778 0.2664118 :EIG00026: 0.2664118 0.3115621 0.3429775 0.3429775 0.4179798 :EIG00031: 0.4221179 0.4640060 0.4839668 0.4839668 0.5094451 :EIG00036: 0.6198135 0.6827244 0.6827244 0.7244048 0.7260205 :EIG00041: 0.8574693 0.8820427 0.8843567 0.9360422 0.9502276 :EIG00046: 0.9502276 1.1346781 1.2025723 1.2025723 1.2270244 :EIG00051: 1.2622111 1.2622111 1.4222044 1.4222044 1.4360004 :EIG00056: 1.4367428 1.4530127 1.5245833 1.5663420 1.8144616 :EIG00061: 1.8927737 1.9162366 1.9563699 1.9563699 1.9976182 :EIG00066: 1.9976182 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300437 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382049 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464098 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016427 :BAN00034: 34 0.429228 0.503724 1.81221548 :BAN00035: 35 0.445938 0.571247 0.17835812 :BAN00036: 36 0.446603 0.629273 0.05926213 :BAN00037: 37 0.533110 0.682867 0.00000000 :BAN00038: 38 0.534482 0.714909 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726020 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942254 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.592262 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541454 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846665 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571098 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187170917 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228483 Ry :2S 001: 2S -59.239669555 Ry :2PP001: 2P* -50.941749143 Ry :2P 001: 2P -50.024337879 Ry :3S 001: 3S -5.909051407 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.308 0.000 0.000 394.308 :1S 002: 1S -860.146641859 Ry :2S 002: 2S -108.279344044 Ry :2PP002: 2P* -96.635850553 Ry :2P 002: 2P -93.948572731 Ry :3S 002: 3S -13.036897349 Ry :3PP002: 3P* -9.125881918 Ry :3P 002: 3P -8.756851586 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954956758 Ry :2S 003: 2S -157.564020523 Ry :2PP003: 2P* -143.302467634 Ry :2P 003: 2P -138.274423506 Ry :3S 003: 3S -23.562229109 Ry :3PP003: 3P* -18.383443077 Ry :3P 003: 3P -17.612654972 Ry :3DD003: 3D* -8.525705885 Ry :3D 003: 3D -8.391201787 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944552 0.000000 14883.095751 14889.040303 :RTO002: 2 39.202494 0.000000 34991.543913 35030.746407 :RTO003: 3 135.880349 0.000000 59854.076687 59989.957036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690709 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001187 :DIS : CHARGE DISTANCE ( 0.0003874 for atom 1 spin 1) 0.0002216 :BIG check (qbig,qrms,qtot) 0.129D-03 0.184D-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 13.07000 DISTAN 0.0001651 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003003 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9960 Expected 0.0055 Next 0.0054 All 0.9958 :INFO : Bounds 0.100D+00 0.200D+00 0.185D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.919 RED 0.996 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.539D-02 :DIRP : |BROYD|= 0.924D-05 |PRATT|= 0.245D-03 ANGLE= 110.1 DEGREES :DIRB : |BROYD|= 0.261D-04 |PRATT|= 0.140D-02 ANGLE= 136.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.924 0.000 0.000 -116.924 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.924 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49010 *10**21 V / m**2 V20 TOT/SRF= 1.29047 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74505 0.00000 0.00000 -0.74505 0.00000 0.00000 0.00000 -0.74505 0.00000 0.00000 -0.74505 0.00000 0.00000 0.00000 1.49010 0.00000 0.00000 1.49010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50941 *10**21 V / m**2 V20 TOT/SRF= 0.44117 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25471 0.00000 0.00000 -0.25471 0.00000 0.00000 0.00000 -0.25471 0.00000 0.00000 -0.25471 0.00000 0.00000 0.00000 0.50941 0.00000 0.00000 0.50941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61061 *10**21 V / m**2 V20 TOT/SRF= -2.26086 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30531 0.00000 0.00000 1.30531 0.00000 0.00000 0.00000 1.30531 0.00000 0.00000 1.30531 0.00000 0.00000 0.00000 -2.61061 0.00000 0.00000 -2.61061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.247 0.000 0.000 -511.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114215E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114215E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064220E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064220E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515533E-03 :DEN : DENSITY INTEGRALS = -8590.155537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37704 -0.69400 v5,v5c,v5x -1.07104 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200988 -3.4200988 -3.4145056 -3.4145056 -3.4126278 :EIG00006: -3.4114104 -2.0541286 -2.0435140 -2.0435140 -2.0434515 :EIG00011: -2.0434515 -2.0430995 -2.0428999 -2.0426919 -2.0425016 :EIG00016: -2.0420709 -2.0420375 -0.7355237 -0.7293429 -0.7293429 :EIG00021: -0.3699370 -0.2423292 0.1316897 0.2492778 0.2664117 :EIG00026: 0.2664117 0.3115623 0.3429774 0.3429774 0.4179798 :EIG00031: 0.4221178 0.4640062 0.4839668 0.4839668 0.5094454 :EIG00036: 0.6198138 0.6827244 0.6827244 0.7244048 0.7260205 :EIG00041: 0.8574692 0.8820429 0.8843566 0.9360424 0.9502277 :EIG00046: 0.9502277 1.1346781 1.2025723 1.2025723 1.2270245 :EIG00051: 1.2622110 1.2622110 1.4222044 1.4222044 1.4360004 :EIG00056: 1.4367428 1.4530126 1.5245834 1.5663420 1.8144615 :EIG00061: 1.8927736 1.9162369 1.9563699 1.9563699 1.9976181 :EIG00066: 1.9976181 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262842 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300437 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382049 2.00000000 :BAN00030: 30 0.360468 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464098 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016431 :BAN00034: 34 0.429228 0.503724 1.81221593 :BAN00035: 35 0.445938 0.571247 0.17835783 :BAN00036: 36 0.446603 0.629273 0.05926193 :BAN00037: 37 0.533110 0.682867 0.00000000 :BAN00038: 38 0.534482 0.714909 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726021 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942254 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.592120 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814571 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541457 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846664 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571093 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999990 :SUM : SUM OF EIGENVALUES = -83.187167896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228469 Ry :2S 001: 2S -59.239669483 Ry :2PP001: 2P* -50.941749077 Ry :2P 001: 2P -50.024337812 Ry :3S 001: 3S -5.909051345 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.315 0.000 0.000 394.315 :1S 002: 1S -860.146640959 Ry :2S 002: 2S -108.279343295 Ry :2PP002: 2P* -96.635849775 Ry :2P 002: 2P -93.948571956 Ry :3S 002: 3S -13.036897056 Ry :3PP002: 3P* -9.125881630 Ry :3P 002: 3P -8.756851308 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954956116 Ry :2S 003: 2S -157.564019927 Ry :2PP003: 2P* -143.302467026 Ry :2P 003: 2P -138.274422899 Ry :3S 003: 3S -23.562228728 Ry :3PP003: 3P* -18.383442692 Ry :3P 003: 3P -17.612654592 Ry :3DD003: 3D* -8.525705490 Ry :3D 003: 3D -8.391201394 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944552 0.000000 14883.095504 14889.040057 :RTO002: 2 39.202494 0.000000 34991.543785 35030.746279 :RTO003: 3 135.880343 0.000000 59854.076650 59989.956993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137621 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003872 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001069 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001198 :DIS : CHARGE DISTANCE ( 0.0003872 for atom 1 spin 1) 0.0002216 :BIG check (qbig,qrms,qtot) 0.129D-03 0.184D-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 13.06999 DISTAN 0.0001653 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003007 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 1.0011 Expected 0.0054 Next 0.0058 All 1.0012 :INFO : Bounds 0.100D+00 0.200D+00 0.173D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.113 RED 1.001 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.579D-02 :DIRP : |BROYD|= 0.648D-05 |PRATT|= 0.261D-03 ANGLE= 80.0 DEGREES :DIRB : |BROYD|= 0.135D-04 |PRATT|= 0.140D-02 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.932 0.000 0.000 -116.932 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.932 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.932000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49008 *10**21 V / m**2 V20 TOT/SRF= 1.29044 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74504 0.00000 0.00000 -0.74504 0.00000 0.00000 0.00000 -0.74504 0.00000 0.00000 -0.74504 0.00000 0.00000 0.00000 1.49008 0.00000 0.00000 1.49008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50941 *10**21 V / m**2 V20 TOT/SRF= 0.44116 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 0.00000 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 0.00000 0.00000 0.00000 0.50941 0.00000 0.00000 0.50941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61058 *10**21 V / m**2 V20 TOT/SRF= -2.26083 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30529 0.00000 0.00000 1.30529 0.00000 0.00000 0.00000 1.30529 0.00000 0.00000 1.30529 0.00000 0.00000 0.00000 -2.61058 0.00000 0.00000 -2.61058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.229 0.000 0.000 -511.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114210E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114210E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515591E-03 :DEN : DENSITY INTEGRALS = -8590.155468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37704 -0.69400 v5,v5c,v5x -1.07104 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200985 -3.4200985 -3.4145053 -3.4145053 -3.4126274 :EIG00006: -3.4114100 -2.0541293 -2.0435145 -2.0435145 -2.0434520 :EIG00011: -2.0434520 -2.0431000 -2.0429005 -2.0426924 -2.0425021 :EIG00016: -2.0420715 -2.0420380 -0.7355242 -0.7293436 -0.7293436 :EIG00021: -0.3699369 -0.2423291 0.1316896 0.2492780 0.2664119 :EIG00026: 0.2664119 0.3115627 0.3429776 0.3429776 0.4179799 :EIG00031: 0.4221181 0.4640065 0.4839670 0.4839670 0.5094457 :EIG00036: 0.6198133 0.6827243 0.6827243 0.7244047 0.7260205 :EIG00041: 0.8574694 0.8820425 0.8843568 0.9360418 0.9502274 :EIG00046: 0.9502274 1.1346780 1.2025723 1.2025723 1.2270243 :EIG00051: 1.2622109 1.2622109 1.4222043 1.4222043 1.4360003 :EIG00056: 1.4367427 1.4530126 1.5245833 1.5663421 1.8144615 :EIG00061: 1.8927737 1.9162364 1.9563698 1.9563698 1.9976181 :EIG00066: 1.9976181 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262843 0.298661 2.00000000 :BAN00027: 27 0.276053 0.319304 2.00000000 :BAN00028: 28 0.300438 0.350880 2.00000000 :BAN00029: 29 0.326114 0.382049 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464098 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016377 :BAN00034: 34 0.429228 0.503724 1.81221590 :BAN00035: 35 0.445938 0.571247 0.17835808 :BAN00036: 36 0.446603 0.629273 0.05926226 :BAN00037: 37 0.533110 0.682867 0.00000000 :BAN00038: 38 0.534483 0.714909 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726020 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942253 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.592160 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814572 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541439 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846665 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571102 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187170274 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314228753 Ry :2S 001: 2S -59.239669589 Ry :2PP001: 2P* -50.941749211 Ry :2P 001: 2P -50.024337944 Ry :3S 001: 3S -5.909051054 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.305 0.000 0.000 394.305 :1S 002: 1S -860.146642363 Ry :2S 002: 2S -108.279344484 Ry :2PP002: 2P* -96.635851006 Ry :2P 002: 2P -93.948573182 Ry :3S 002: 3S -13.036897613 Ry :3PP002: 3P* -9.125882180 Ry :3P 002: 3P -8.756851846 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954957330 Ry :2S 003: 2S -157.564021038 Ry :2PP003: 2P* -143.302468159 Ry :2P 003: 2P -138.274424029 Ry :3S 003: 3S -23.562229564 Ry :3PP003: 3P* -18.383443532 Ry :3P 003: 3P -17.612655426 Ry :3DD003: 3D* -8.525706339 Ry :3D 003: 3D -8.391202241 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944549 0.000000 14883.095697 14889.040246 :RTO002: 2 39.202496 0.000000 34991.543894 35030.746391 :RTO003: 3 135.880355 0.000000 59854.076692 59989.957047 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785758 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001185 :DIS : CHARGE DISTANCE ( 0.0003858 for atom 1 spin 1) 0.0002207 :BIG check (qbig,qrms,qtot) 0.129D-03 0.183D-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 13.06998 DISTAN 0.0001652 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0003006 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9995 Expected 0.0058 Next 0.0052 All 0.9995 :INFO : Bounds 0.100D+00 0.200D+00 0.191D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.336 RED 1.000 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.524D-02 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.280D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.887D-04 |PRATT|= 0.140D-02 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.924 0.000 0.000 -116.924 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.924 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49030 *10**21 V / m**2 V20 TOT/SRF= 1.29063 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74515 0.00000 0.00000 -0.74515 0.00000 0.00000 0.00000 -0.74515 0.00000 0.00000 -0.74515 0.00000 0.00000 0.00000 1.49030 0.00000 0.00000 1.49030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50940 *10**21 V / m**2 V20 TOT/SRF= 0.44115 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 0.00000 0.00000 0.00000 -0.25470 0.00000 0.00000 -0.25470 0.00000 0.00000 0.00000 0.50940 0.00000 0.00000 0.50940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61068 *10**21 V / m**2 V20 TOT/SRF= -2.26092 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 0.00000 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 0.00000 0.00000 0.00000 -2.61068 0.00000 0.00000 -2.61068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.232 0.000 0.000 -511.232 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114294E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114294E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064299E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515530E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515530E-03 :DEN : DENSITY INTEGRALS = -8590.155555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37704 -0.69400 v5,v5c,v5x -1.07104 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200979 -3.4200979 -3.4145047 -3.4145047 -3.4126275 :EIG00006: -3.4114101 -2.0541293 -2.0435138 -2.0435138 -2.0434513 :EIG00011: -2.0434513 -2.0430993 -2.0428998 -2.0426916 -2.0425014 :EIG00016: -2.0420708 -2.0420373 -0.7355243 -0.7293436 -0.7293436 :EIG00021: -0.3699365 -0.2423288 0.1316900 0.2492787 0.2664122 :EIG00026: 0.2664122 0.3115634 0.3429779 0.3429779 0.4179799 :EIG00031: 0.4221180 0.4640073 0.4839673 0.4839673 0.5094463 :EIG00036: 0.6198132 0.6827245 0.6827245 0.7244050 0.7260209 :EIG00041: 0.8574699 0.8820427 0.8843569 0.9360418 0.9502276 :EIG00046: 0.9502276 1.1346780 1.2025726 1.2025726 1.2270245 :EIG00051: 1.2622113 1.2622113 1.4222045 1.4222045 1.4360005 :EIG00056: 1.4367430 1.4530130 1.5245834 1.5663425 1.8144618 :EIG00061: 1.8927742 1.9162363 1.9563701 1.9563701 1.9976184 :EIG00066: 1.9976184 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262843 0.298662 2.00000000 :BAN00027: 27 0.276054 0.319304 2.00000000 :BAN00028: 28 0.300438 0.350881 2.00000000 :BAN00029: 29 0.326115 0.382050 2.00000000 :BAN00030: 30 0.360469 0.420896 2.00000000 :BAN00031: 31 0.366788 0.464099 2.00000000 :BAN00032: 32 0.395025 0.473751 2.00000000 :BAN00033: 33 0.410859 0.493147 1.95016343 :BAN00034: 34 0.429228 0.503724 1.81221716 :BAN00035: 35 0.445939 0.571247 0.17835765 :BAN00036: 36 0.446604 0.629272 0.05926176 :BAN00037: 37 0.533111 0.682867 0.00000000 :BAN00038: 38 0.534483 0.714910 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726021 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942253 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.591922 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541448 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846666 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571118 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187140821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314227482 Ry :2S 001: 2S -59.239668843 Ry :2PP001: 2P* -50.941748400 Ry :2P 001: 2P -50.024337138 Ry :3S 001: 3S -5.909050662 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.309 0.000 0.000 394.309 :1S 002: 1S -860.146640779 Ry :2S 002: 2S -108.279343038 Ry :2PP002: 2P* -96.635849526 Ry :2P 002: 2P -93.948571706 Ry :3S 002: 3S -13.036896862 Ry :3PP002: 3P* -9.125881436 Ry :3P 002: 3P -8.756851115 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954957521 Ry :2S 003: 2S -157.564021185 Ry :2PP003: 2P* -143.302468314 Ry :2P 003: 2P -138.274424182 Ry :3S 003: 3S -23.562229623 Ry :3PP003: 3P* -18.383443592 Ry :3P 003: 3P -17.612655484 Ry :3DD003: 3D* -8.525706401 Ry :3D 003: 3D -8.391202302 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944548 0.000000 14883.095536 14889.040084 :RTO002: 2 39.202495 0.000000 34991.543792 35030.746287 :RTO003: 3 135.880358 0.000000 59854.076659 59989.957017 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652077 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782125 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003855 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001052 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001179 :DIS : CHARGE DISTANCE ( 0.0003855 for atom 1 spin 1) 0.0002198 :BIG check (qbig,qrms,qtot) 0.128D-03 0.183D-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 13.07000 DISTAN 0.0001642 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002987 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9940 Expected 0.0052 Next 0.0062 All 0.9938 :INFO : Bounds 0.101D+00 0.200D+00 0.162D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.676 RED 0.994 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.101D+00 0.618D-02 :DIRP : |BROYD|= 0.312D-04 |PRATT|= 0.309D-03 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.141D-02 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138692 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.923 0.000 0.000 -116.923 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.923 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.923000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46566E+00 :EFG001: EFG = 1.49059 *10**21 V / m**2 V20 TOT/SRF= 1.29088 -0.02704 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74529 0.00000 0.00000 -0.74529 0.00000 0.00000 0.00000 -0.74529 0.00000 0.00000 -0.74529 0.00000 0.00000 0.00000 1.49059 0.00000 0.00000 1.49059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25423E+00 :EFG002: EFG = 0.50951 *10**21 V / m**2 V20 TOT/SRF= 0.44125 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25475 0.00000 0.00000 -0.25475 0.00000 0.00000 0.00000 -0.25475 0.00000 0.00000 -0.25475 0.00000 0.00000 0.00000 0.50951 0.00000 0.00000 0.50951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28080E+00 :EFG003: EFG = -2.61082 *10**21 V / m**2 V20 TOT/SRF= -2.26103 -0.04135 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.30541 0.00000 0.00000 1.30541 0.00000 0.00000 0.00000 1.30541 0.00000 0.00000 1.30541 0.00000 0.00000 0.00000 -2.61082 0.00000 0.00000 -2.61082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.231 0.000 0.000 -511.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4114386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064429E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064429E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9515794E-03 :DEN : DENSITY INTEGRALS = -8590.155543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37704 -0.37704 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07104 -0.37704 -0.69400 v5,v5c,v5x -1.07104 -0.37704 -0.69400 :VZERY:v0,v0c,v0x -1.78134 -1.01762 -0.76372 v5,v5c,v5x -1.78134 -1.01762 -0.76372 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200970 -3.4200970 -3.4145038 -3.4145038 -3.4126274 :EIG00006: -3.4114100 -2.0541307 -2.0435136 -2.0435136 -2.0434510 :EIG00011: -2.0434510 -2.0430991 -2.0428996 -2.0426914 -2.0425011 :EIG00016: -2.0420706 -2.0420371 -0.7355253 -0.7293451 -0.7293451 :EIG00021: -0.3699359 -0.2423284 0.1316902 0.2492796 0.2664128 :EIG00026: 0.2664128 0.3115644 0.3429784 0.3429784 0.4179800 :EIG00031: 0.4221183 0.4640085 0.4839679 0.4839679 0.5094472 :EIG00036: 0.6198124 0.6827246 0.6827246 0.7244052 0.7260213 :EIG00041: 0.8574707 0.8820422 0.8843572 0.9360406 0.9502272 :EIG00046: 0.9502272 1.1346779 1.2025728 1.2025728 1.2270244 :EIG00051: 1.2622114 1.2622114 1.4222046 1.4222046 1.4360006 :EIG00056: 1.4367432 1.4530133 1.5245834 1.5663430 1.8144622 :EIG00061: 1.8927747 1.9162354 1.9563701 1.9563701 1.9976186 :EIG00066: 1.9976186 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262843 0.298662 2.00000000 :BAN00027: 27 0.276054 0.319305 2.00000000 :BAN00028: 28 0.300439 0.350882 2.00000000 :BAN00029: 29 0.326115 0.382051 2.00000000 :BAN00030: 30 0.360470 0.420896 2.00000000 :BAN00031: 31 0.366789 0.464100 2.00000000 :BAN00032: 32 0.395026 0.473751 2.00000000 :BAN00033: 33 0.410860 0.493148 1.95016254 :BAN00034: 34 0.429229 0.503724 1.81221847 :BAN00035: 35 0.445939 0.571248 0.17835744 :BAN00036: 36 0.446604 0.629272 0.05926155 :BAN00037: 37 0.533111 0.682867 0.00000000 :BAN00038: 38 0.534483 0.714910 0.00000000 :BAN00039: 39 0.673554 0.815732 0.00000000 :BAN00040: 40 0.726021 0.865065 0.00000000 :BAN00041: 41 0.808641 0.942253 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97509 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56822 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1993 0.0286 2.1283 4.3195 0.0000 1.2639 1.2838 1.1704 2.4812 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1234 0.4009 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.591686 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4636 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2772 1.5832 0.2690 0.0626 0.3834 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.541431 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846668 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8744 3.7422 0.0000 0.0399 0.0483 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0492 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2578 0.1084 0.2716 0.2122 0.3378 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.571162 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187123559 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314227827 Ry :2S 001: 2S -59.239669039 Ry :2PP001: 2P* -50.941748628 Ry :2P 001: 2P -50.024337364 Ry :3S 001: 3S -5.909050083 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.312 0.000 0.000 394.312 :1S 002: 1S -860.146640410 Ry :2S 002: 2S -108.279342649 Ry :2PP002: 2P* -96.635849132 Ry :2P 002: 2P -93.948571313 Ry :3S 002: 3S -13.036896643 Ry :3PP002: 3P* -9.125881217 Ry :3P 002: 3P -8.756850899 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954958496 Ry :2S 003: 2S -157.564022325 Ry :2PP003: 2P* -143.302469421 Ry :2P 003: 2P -138.274425295 Ry :3S 003: 3S -23.562231084 Ry :3PP003: 3P* -18.383445048 Ry :3P 003: 3P -17.612656945 Ry :3DD003: 3D* -8.525707845 Ry :3D 003: 3D -8.391203748 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.944542 0.000000 14883.095788 14889.040330 :RTO002: 2 39.202493 0.000000 34991.543892 35030.746385 :RTO003: 3 135.880383 0.000000 59854.076672 59989.957055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3652134 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138692 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001152 :DIS : CHARGE DISTANCE ( 0.0003815 for atom 1 spin 1) 0.0002171 :BIG check (qbig,qrms,qtot) 0.127D-03 0.181D-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 13.06999 DISTAN 0.0001626 :CHARG: CLM CHARGE TOTAL 5.99873 DISTAN 0.0002956 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9899 Expected 0.0062 Next 0.1079 All 0.9897 :INFO : Bounds 0.102D+00 0.200D+00 0.927D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.046 RED 0.990 PRED 0.006 NEXT 0.108 :INFO : DMIXM and Projections 0.102D+00 0.108D+00 :DIRP : |BROYD|= 0.314D-02 |PRATT|= 0.340D-03 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.129D-01 |PRATT|= 0.142D-02 ANGLE= 9.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137897 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.919 0.000 0.000 -116.919 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.919 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.51637 *10**21 V / m**2 V20 TOT/SRF= 1.31321 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75818 0.00000 0.00000 -0.75818 0.00000 0.00000 0.00000 -0.75818 0.00000 0.00000 -0.75818 0.00000 0.00000 0.00000 1.51637 0.00000 0.00000 1.51637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.51916 *10**21 V / m**2 V20 TOT/SRF= 0.44960 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25958 0.00000 0.00000 -0.25958 0.00000 0.00000 0.00000 -0.25958 0.00000 0.00000 -0.25958 0.00000 0.00000 0.00000 0.51916 0.00000 0.00000 0.51916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28071E+00 :EFG003: EFG = -2.62243 *10**21 V / m**2 V20 TOT/SRF= -2.27109 -0.04154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31122 0.00000 0.00000 1.31122 0.00000 0.00000 0.00000 1.31122 0.00000 0.00000 1.31122 0.00000 0.00000 0.00000 -2.62243 0.00000 0.00000 -2.62243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.940 0.000 0.000 -510.940 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9529581E-03 :DEN : DENSITY INTEGRALS = -8590.153073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37720 -0.37720 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07116 -0.37720 -0.69396 v5,v5c,v5x -1.07116 -0.37720 -0.69396 :VZERY:v0,v0c,v0x -1.78138 -1.01762 -0.76376 v5,v5c,v5x -1.78138 -1.01762 -0.76376 :VZERX:v0,v0c,v0x -0.72934 0.00000 -0.72934 v5,v5c,v5x -0.72934 0.00000 -0.72934 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200391 -3.4200391 -3.4144463 -3.4144463 -3.4126406 :EIG00006: -3.4114233 -2.0542435 -2.0435006 -2.0435006 -2.0434381 :EIG00011: -2.0434381 -2.0430870 -2.0428875 -2.0426787 -2.0424883 :EIG00016: -2.0420593 -2.0420258 -0.7356095 -0.7294628 -0.7294628 :EIG00021: -0.3698898 -0.2422932 0.1317051 0.2493586 0.2664528 :EIG00026: 0.2664528 0.3116423 0.3430218 0.3430218 0.4179743 :EIG00031: 0.4221251 0.4640997 0.4840058 0.4840058 0.5095045 :EIG00036: 0.6197341 0.6827224 0.6827224 0.7244226 0.7260479 :EIG00041: 0.8575357 0.8820009 0.8843806 0.9359397 0.9501982 :EIG00046: 0.9501982 1.1346675 1.2025905 1.2025905 1.2270081 :EIG00051: 1.2622198 1.2622198 1.4222122 1.4222122 1.4360155 :EIG00056: 1.4367587 1.4530457 1.5245768 1.5663808 1.8144982 :EIG00061: 1.8928221 1.9161538 1.9563721 1.9563721 1.9976373 :EIG00066: 1.9976373 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262883 0.298692 2.00000000 :BAN00027: 27 0.276089 0.319347 2.00000000 :BAN00028: 28 0.300483 0.350946 2.00000000 :BAN00029: 29 0.326159 0.382112 2.00000000 :BAN00030: 30 0.360515 0.420909 2.00000000 :BAN00031: 31 0.366831 0.464192 2.00000000 :BAN00032: 32 0.395065 0.473759 2.00000000 :BAN00033: 33 0.410885 0.493189 1.95009394 :BAN00034: 34 0.429250 0.503725 1.81234350 :BAN00035: 35 0.445996 0.571265 0.17833376 :BAN00036: 36 0.446643 0.629196 0.05922880 :BAN00037: 37 0.533142 0.682865 0.00000000 :BAN00038: 38 0.534514 0.714943 0.00000000 :BAN00039: 39 0.673573 0.815729 0.00000000 :BAN00040: 40 0.726048 0.865039 0.00000000 :BAN00041: 41 0.808633 0.942218 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97512 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56826 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3963 6.4478 6.1990 0.0286 2.1283 4.3195 0.0000 1.2640 1.2834 1.1703 2.4813 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3045 0.2330 0.3821 0.2683 6.1232 0.4010 0.0221 0.3148 :VZZ001: EFG INSIDE SPHERE 1 = 1.570105 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0674 0.0000 2.0056 2.0059 2.0045 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2773 1.5833 0.2690 0.0626 0.3835 0.0106 0.4031 :VZZ002: EFG INSIDE SPHERE 2 = 0.540377 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846853 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2716 0.2123 0.3378 0.0089 0.3356 :VZZ003: EFG INSIDE SPHERE 3 = -2.575153 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186142204 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5646013014 = 26.2221800427 sum_i Sigma_oo(i)*n(i)/2= 82.2224782726 *n/2= 82.1995321963 :EORB -0.681322334614 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314285103 Ry :2S 001: 2S -59.239717426 Ry :2PP001: 2P* -50.941799601 Ry :2P 001: 2P -50.024388072 Ry :3S 001: 3S -5.909020967 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.546 0.000 0.000 394.546 :1S 002: 1S -860.146628466 Ry :2S 002: 2S -108.279325229 Ry :2PP002: 2P* -96.635832038 Ry :2P 002: 2P -93.948554186 Ry :3S 002: 3S -13.036885393 Ry :3PP002: 3P* -9.125869939 Ry :3P 002: 3P -8.756839691 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955040686 Ry :2S 003: 2S -157.564116202 Ry :2PP003: 2P* -143.302560936 Ry :2P 003: 2P -138.274517210 Ry :3S 003: 3S -23.562346953 Ry :3PP003: 3P* -18.383560549 Ry :3P 003: 3P -17.612772796 Ry :3DD003: 3D* -8.525822570 Ry :3D 003: 3D -8.391318605 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.943968 0.000000 14883.112949 14889.056917 :RTO002: 2 39.202344 0.000000 34991.550415 35030.752758 :RTO003: 3 135.882334 0.000000 59854.077098 59989.959432 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3655644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467988 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137897 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000427 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001124 :DIS : CHARGE DISTANCE ( 0.0001124 for atom 3 spin 1) 0.0000564 :BIG check (qbig,qrms,qtot) 0.375D-04 0.445D-04 0.564D-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 13.06950 DISTAN 0.0000335 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000235 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.1561 Expected 0.1079 Next 0.9925 All 0.0900 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.156 PRED 0.108 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.936D-04 |PRATT|= 0.639D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.151D-03 |PRATT|= 0.126D-03 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137926 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.911862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.394 0.000 0.000 -116.394 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.394 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.394000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.51581 *10**21 V / m**2 V20 TOT/SRF= 1.31273 -0.02687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75791 0.00000 0.00000 -0.75791 0.00000 0.00000 0.00000 -0.75791 0.00000 0.00000 -0.75791 0.00000 0.00000 0.00000 1.51581 0.00000 0.00000 1.51581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.51962 *10**21 V / m**2 V20 TOT/SRF= 0.45000 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25981 0.00000 0.00000 -0.25981 0.00000 0.00000 0.00000 -0.25981 0.00000 0.00000 -0.25981 0.00000 0.00000 0.00000 0.51962 0.00000 0.00000 0.51962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28072E+00 :EFG003: EFG = -2.62272 *10**21 V / m**2 V20 TOT/SRF= -2.27134 -0.04154 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31136 0.00000 0.00000 1.31136 0.00000 0.00000 0.00000 1.31136 0.00000 0.00000 1.31136 0.00000 0.00000 0.00000 -2.62272 0.00000 0.00000 -2.62272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.878 0.000 0.000 -510.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077090E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528118E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528118E-03 :DEN : DENSITY INTEGRALS = -8590.152711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37719 -0.37719 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07116 -0.37719 -0.69396 v5,v5c,v5x -1.07116 -0.37719 -0.69396 :VZERY:v0,v0c,v0x -1.78138 -1.01762 -0.76376 v5,v5c,v5x -1.78138 -1.01762 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200463 -3.4200463 -3.4144535 -3.4144535 -3.4126457 :EIG00006: -3.4114284 -2.0542357 -2.0435051 -2.0435051 -2.0434425 :EIG00011: -2.0434425 -2.0430911 -2.0428916 -2.0426832 -2.0424928 :EIG00016: -2.0420634 -2.0420299 -0.7356027 -0.7294558 -0.7294558 :EIG00021: -0.3698925 -0.2422959 0.1317025 0.2493540 0.2664487 :EIG00026: 0.2664487 0.3116360 0.3430183 0.3430183 0.4179702 :EIG00031: 0.4221204 0.4640928 0.4840015 0.4840015 0.5094974 :EIG00036: 0.6197355 0.6827193 0.6827193 0.7244216 0.7260444 :EIG00041: 0.8575325 0.8820025 0.8843777 0.9359437 0.9502002 :EIG00046: 0.9502002 1.1346669 1.2025888 1.2025888 1.2270060 :EIG00051: 1.2622184 1.2622184 1.4222107 1.4222107 1.4360141 :EIG00056: 1.4367574 1.4530448 1.5245753 1.5663778 1.8144978 :EIG00061: 1.8928214 1.9161561 1.9563717 1.9563717 1.9976370 :EIG00066: 1.9976370 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262879 0.298689 2.00000000 :BAN00027: 27 0.276086 0.319344 2.00000000 :BAN00028: 28 0.300479 0.350941 2.00000000 :BAN00029: 29 0.326155 0.382106 2.00000000 :BAN00030: 30 0.360511 0.420904 2.00000000 :BAN00031: 31 0.366826 0.464185 2.00000000 :BAN00032: 32 0.395060 0.473756 2.00000000 :BAN00033: 33 0.410880 0.493184 1.95009713 :BAN00034: 34 0.429245 0.503720 1.81234272 :BAN00035: 35 0.445991 0.571261 0.17833269 :BAN00036: 36 0.446637 0.629197 0.05922746 :BAN00037: 37 0.533136 0.682862 0.00000000 :BAN00038: 38 0.534509 0.714940 0.00000000 :BAN00039: 39 0.673569 0.815730 0.00000000 :BAN00040: 40 0.726044 0.865038 0.00000000 :BAN00041: 41 0.808632 0.942219 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97512 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56825 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.534152 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595610.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.555115 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846624 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2718 0.2122 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589264 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186585816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314291561 Ry :2S 001: 2S -59.239724850 Ry :2PP001: 2P* -50.941806914 Ry :2P 001: 2P -50.024395397 Ry :3S 001: 3S -5.909027593 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.502 0.000 0.000 394.502 :1S 002: 1S -860.146635659 Ry :2S 002: 2S -108.279331835 Ry :2PP002: 2P* -96.635838784 Ry :2P 002: 2P -93.948560912 Ry :3S 002: 3S -13.036889866 Ry :3PP002: 3P* -9.125874386 Ry :3P 002: 3P -8.756844101 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955034847 Ry :2S 003: 2S -157.564109086 Ry :2PP003: 2P* -143.302554077 Ry :2P 003: 2P -138.274510307 Ry :3S 003: 3S -23.562337640 Ry :3PP003: 3P* -18.383551278 Ry :3P 003: 3P -17.612763496 Ry :3DD003: 3D* -8.525813392 Ry :3D 003: 3D -8.391309415 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942386 0.000000 14883.110426 14889.052813 :RTO002: 2 39.204724 0.000000 34991.549349 35030.754072 :RTO003: 3 135.880818 0.000000 59854.076909 59989.957727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465694 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137926 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003616 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000491 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000877 :DIS : CHARGE DISTANCE ( 0.0003616 for atom 1 spin 1) 0.0001818 :BIG check (qbig,qrms,qtot) 0.121D-03 0.166D-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 13.06957 DISTAN 0.0001547 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003058 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 9.7637 Expected 0.9925 Next 0.0819 All 11.4370 :INFO : Bounds 0.504D-01 0.200D+00 0.122D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.747 RED 9.764 PRED 0.992 NEXT 0.082 :INFO : DMIXM and Projections 0.504D-01 0.819D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.148D-03 ANGLE= 35.4 DEGREES :DIRB : |BROYD|= 0.752D-03 |PRATT|= 0.719D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.376 0.000 0.000 -116.376 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.376 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.51470 *10**21 V / m**2 V20 TOT/SRF= 1.31177 -0.02688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75735 0.00000 0.00000 -0.75735 0.00000 0.00000 0.00000 -0.75735 0.00000 0.00000 -0.75735 0.00000 0.00000 0.00000 1.51470 0.00000 0.00000 1.51470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.51896 *10**21 V / m**2 V20 TOT/SRF= 0.44943 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25948 0.00000 0.00000 -0.25948 0.00000 0.00000 0.00000 -0.25948 0.00000 0.00000 -0.25948 0.00000 0.00000 0.00000 0.51896 0.00000 0.00000 0.51896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28072E+00 :EFG003: EFG = -2.62197 *10**21 V / m**2 V20 TOT/SRF= -2.27070 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31099 0.00000 0.00000 1.31099 0.00000 0.00000 0.00000 1.31099 0.00000 0.00000 1.31099 0.00000 0.00000 0.00000 -2.62197 0.00000 0.00000 -2.62197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.854 0.000 0.000 -510.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123043E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123043E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4076342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4076342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528540E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9528540E-03 :DEN : DENSITY INTEGRALS = -8590.153134 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37719 -0.37719 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07115 -0.37719 -0.69396 v5,v5c,v5x -1.07115 -0.37719 -0.69396 :VZERY:v0,v0c,v0x -1.78138 -1.01762 -0.76376 v5,v5c,v5x -1.78138 -1.01762 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200422 -3.4200422 -3.4144493 -3.4144493 -3.4126389 :EIG00006: -3.4114216 -2.0542353 -2.0435038 -2.0435038 -2.0434412 :EIG00011: -2.0434412 -2.0430899 -2.0428904 -2.0426818 -2.0424914 :EIG00016: -2.0420621 -2.0420287 -0.7356030 -0.7294548 -0.7294548 :EIG00021: -0.3698931 -0.2422961 0.1317032 0.2493540 0.2664506 :EIG00026: 0.2664506 0.3116382 0.3430191 0.3430191 0.4179746 :EIG00031: 0.4221251 0.4640948 0.4840039 0.4840039 0.5095014 :EIG00036: 0.6197377 0.6827217 0.6827217 0.7244212 0.7260452 :EIG00041: 0.8575320 0.8820032 0.8843791 0.9359452 0.9502002 :EIG00046: 0.9502002 1.1346678 1.2025889 1.2025889 1.2270075 :EIG00051: 1.2622186 1.2622186 1.4222111 1.4222111 1.4360139 :EIG00056: 1.4367572 1.4530440 1.5245765 1.5663784 1.8144963 :EIG00061: 1.8928196 1.9161581 1.9563717 1.9563717 1.9976364 :EIG00066: 1.9976364 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262881 0.298690 2.00000000 :BAN00027: 27 0.276087 0.319345 2.00000000 :BAN00028: 28 0.300480 0.350943 2.00000000 :BAN00029: 29 0.326156 0.382109 2.00000000 :BAN00030: 30 0.360513 0.420909 2.00000000 :BAN00031: 31 0.366829 0.464187 2.00000000 :BAN00032: 32 0.395063 0.473758 2.00000000 :BAN00033: 33 0.410884 0.493187 1.95009603 :BAN00034: 34 0.429248 0.503724 1.81233663 :BAN00035: 35 0.445992 0.571263 0.17833515 :BAN00036: 36 0.446641 0.629199 0.05923219 :BAN00037: 37 0.533141 0.682864 0.00000000 :BAN00038: 38 0.534513 0.714941 0.00000000 :BAN00039: 39 0.673571 0.815730 0.00000000 :BAN00040: 40 0.726045 0.865040 0.00000000 :BAN00041: 41 0.808633 0.942220 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97512 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56825 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079629 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1996 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.535053 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.555067 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846627 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2718 0.2122 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589096 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186451427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314280509 Ry :2S 001: 2S -59.239713890 Ry :2PP001: 2P* -50.941795840 Ry :2P 001: 2P -50.024384334 Ry :3S 001: 3S -5.909022146 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.469 0.000 0.000 394.469 :1S 002: 1S -860.146632931 Ry :2S 002: 2S -108.279329727 Ry :2PP002: 2P* -96.635836584 Ry :2P 002: 2P -93.948558724 Ry :3S 002: 3S -13.036888456 Ry :3PP002: 3P* -9.125872989 Ry :3P 002: 3P -8.756842717 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955035985 Ry :2S 003: 2S -157.564110041 Ry :2PP003: 2P* -143.302555074 Ry :2P 003: 2P -138.274511297 Ry :3S 003: 3S -23.562337983 Ry :3PP003: 3P* -18.383551628 Ry :3P 003: 3P -17.612763832 Ry :3DD003: 3D* -8.525813759 Ry :3D 003: 3D -8.391309778 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942400 0.000000 14883.111048 14889.053448 :RTO002: 2 39.204728 0.000000 34991.549686 35030.754414 :RTO003: 3 135.880841 0.000000 59854.077053 59989.957894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3648273 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003383 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0003383 for atom 1 spin 1) 0.0001709 :BIG check (qbig,qrms,qtot) 0.113D-03 0.155D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06954 DISTAN 0.0001473 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002889 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9487 Expected 0.0819 Next 0.0814 All 0.9451 :INFO : Bounds 0.533D-01 0.200D+00 0.123D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.760 RED 0.949 PRED 0.082 NEXT 0.081 :INFO : DMIXM and Projections 0.533D-01 0.814D-01 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.150D-03 ANGLE= 138.3 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.719D-03 ANGLE= 157.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3692142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137938 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.385 0.000 0.000 -116.385 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.385 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.385000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.51536 *10**21 V / m**2 V20 TOT/SRF= 1.31234 -0.02688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75768 0.00000 0.00000 -0.75768 0.00000 0.00000 0.00000 -0.75768 0.00000 0.00000 -0.75768 0.00000 0.00000 0.00000 1.51536 0.00000 0.00000 1.51536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.51943 *10**21 V / m**2 V20 TOT/SRF= 0.44984 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25971 0.00000 0.00000 -0.25971 0.00000 0.00000 0.00000 -0.25971 0.00000 0.00000 -0.25971 0.00000 0.00000 0.00000 0.51943 0.00000 0.00000 0.51943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28072E+00 :EFG003: EFG = -2.62249 *10**21 V / m**2 V20 TOT/SRF= -2.27114 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31124 0.00000 0.00000 1.31124 0.00000 0.00000 0.00000 1.31124 0.00000 0.00000 1.31124 0.00000 0.00000 0.00000 -2.62249 0.00000 0.00000 -2.62249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.891 0.000 0.000 -510.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123484E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4123484E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4076883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4076883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9527688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9527688E-03 :DEN : DENSITY INTEGRALS = -8590.152806 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37719 -0.37719 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07115 -0.37719 -0.69396 v5,v5c,v5x -1.07115 -0.37719 -0.69396 :VZERY:v0,v0c,v0x -1.78138 -1.01762 -0.76376 v5,v5c,v5x -1.78138 -1.01762 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200467 -3.4200467 -3.4144539 -3.4144539 -3.4126447 :EIG00006: -3.4114274 -2.0542329 -2.0435059 -2.0435059 -2.0434433 :EIG00011: -2.0434433 -2.0430919 -2.0428924 -2.0426840 -2.0424936 :EIG00016: -2.0420641 -2.0420306 -0.7356005 -0.7294529 -0.7294529 :EIG00021: -0.3698937 -0.2422969 0.1317021 0.2493526 0.2664481 :EIG00026: 0.2664481 0.3116348 0.3430174 0.3430174 0.4179707 :EIG00031: 0.4221207 0.4640917 0.4840011 0.4840011 0.5094968 :EIG00036: 0.6197372 0.6827195 0.6827195 0.7244212 0.7260438 :EIG00041: 0.8575313 0.8820036 0.8843772 0.9359461 0.9502010 :EIG00046: 0.9502010 1.1346671 1.2025884 1.2025884 1.2270063 :EIG00051: 1.2622181 1.2622181 1.4222106 1.4222106 1.4360137 :EIG00056: 1.4367571 1.4530441 1.5245754 1.5663771 1.8144971 :EIG00061: 1.8928205 1.9161580 1.9563717 1.9563717 1.9976366 :EIG00066: 1.9976366 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262879 0.298689 2.00000000 :BAN00027: 27 0.276085 0.319343 2.00000000 :BAN00028: 28 0.300478 0.350940 2.00000000 :BAN00029: 29 0.326154 0.382105 2.00000000 :BAN00030: 30 0.360510 0.420904 2.00000000 :BAN00031: 31 0.366825 0.464184 2.00000000 :BAN00032: 32 0.395060 0.473756 2.00000000 :BAN00033: 33 0.410880 0.493184 1.95009820 :BAN00034: 34 0.429245 0.503721 1.81234033 :BAN00035: 35 0.445990 0.571261 0.17833278 :BAN00036: 36 0.446637 0.629198 0.05922870 :BAN00037: 37 0.533136 0.682862 0.00000000 :BAN00038: 38 0.534508 0.714939 0.00000000 :BAN00039: 39 0.673569 0.815730 0.00000000 :BAN00040: 40 0.726044 0.865038 0.00000000 :BAN00041: 41 0.808632 0.942220 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97512 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56825 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079654 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.534574 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.555103 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846620 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2718 0.2122 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589183 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186597529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314288217 Ry :2S 001: 2S -59.239722033 Ry :2PP001: 2P* -50.941803987 Ry :2P 001: 2P -50.024392480 Ry :3S 001: 3S -5.909027330 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.503 0.000 0.000 394.503 :1S 002: 1S -860.146636557 Ry :2S 002: 2S -108.279332793 Ry :2PP002: 2P* -96.635839744 Ry :2P 002: 2P -93.948561871 Ry :3S 002: 3S -13.036890623 Ry :3PP002: 3P* -9.125875141 Ry :3P 002: 3P -8.756844854 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955032691 Ry :2S 003: 2S -157.564106641 Ry :2PP003: 2P* -143.302551690 Ry :2P 003: 2P -138.274507910 Ry :3S 003: 3S -23.562334673 Ry :3PP003: 3P* -18.383548321 Ry :3P 003: 3P -17.612760531 Ry :3DD003: 3D* -8.525810452 Ry :3D 003: 3D -8.391306473 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942399 0.000000 14883.109907 14889.052306 :RTO002: 2 39.204736 0.000000 34991.549151 35030.753888 :RTO003: 3 135.880772 0.000000 59854.076885 59989.957657 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3692142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137938 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000920 :DIS : CHARGE DISTANCE ( 0.0003603 for atom 1 spin 1) 0.0001817 :BIG check (qbig,qrms,qtot) 0.120D-03 0.165D-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 13.06958 DISTAN 0.0001527 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003015 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 1.0400 Expected 0.0814 Next 0.0512 All 1.0431 :INFO : Bounds 0.511D-01 0.200D+00 0.195D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.774 RED 1.040 PRED 0.081 NEXT 0.051 :INFO : DMIXM and Projections 0.511D-01 0.512D-01 :DIRP : |BROYD|= 0.632D-03 |PRATT|= 0.149D-03 ANGLE= 130.9 DEGREES :DIRB : |BROYD|= 0.212D-02 |PRATT|= 0.719D-03 ANGLE= 156.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691605 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467164 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914387 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.388 0.000 0.000 -116.388 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.388 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.388000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46574E+00 :EFG001: EFG = 1.51673 *10**21 V / m**2 V20 TOT/SRF= 1.31353 -0.02690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75836 0.00000 0.00000 -0.75836 0.00000 0.00000 0.00000 -0.75836 0.00000 0.00000 -0.75836 0.00000 0.00000 0.00000 1.51673 0.00000 0.00000 1.51673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52029 *10**21 V / m**2 V20 TOT/SRF= 0.45059 -0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26015 0.00000 0.00000 -0.26015 0.00000 0.00000 0.00000 -0.26015 0.00000 0.00000 -0.26015 0.00000 0.00000 0.00000 0.52029 0.00000 0.00000 0.52029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62337 *10**21 V / m**2 V20 TOT/SRF= -2.27191 -0.04152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31169 0.00000 0.00000 1.31169 0.00000 0.00000 0.00000 1.31169 0.00000 0.00000 1.31169 0.00000 0.00000 0.00000 -2.62337 0.00000 0.00000 -2.62337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.238 0.000 0.000 -511.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4125327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4125327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4078752E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4078752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9519062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9519062E-03 :DEN : DENSITY INTEGRALS = -8590.152418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07114 -0.37717 -0.69397 v5,v5c,v5x -1.07114 -0.37717 -0.69397 :VZERY:v0,v0c,v0x -1.78137 -1.01761 -0.76376 v5,v5c,v5x -1.78137 -1.01761 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200600 -3.4200600 -3.4144671 -3.4144671 -3.4126570 :EIG00006: -3.4114397 -2.0541988 -2.0435253 -2.0435253 -2.0434628 :EIG00011: -2.0434628 -2.0431101 -2.0429106 -2.0427040 -2.0425137 :EIG00016: -2.0420824 -2.0420489 -0.7355710 -0.7294206 -0.7294206 :EIG00021: -0.3699068 -0.2423090 0.1316933 0.2493392 0.2664354 :EIG00026: 0.2664354 0.3116164 0.3430048 0.3430048 0.4179604 :EIG00031: 0.4221073 0.4640781 0.4839899 0.4839899 0.5094792 :EIG00036: 0.6197467 0.6827131 0.6827131 0.7244183 0.7260335 :EIG00041: 0.8575237 0.8820141 0.8843658 0.9359687 0.9502116 :EIG00046: 0.9502116 1.1346664 1.2025827 1.2025827 1.2270019 :EIG00051: 1.2622138 1.2622138 1.4222084 1.4222084 1.4360095 :EIG00056: 1.4367544 1.4530397 1.5245707 1.5663672 1.8144978 :EIG00061: 1.8928194 1.9161715 1.9563710 1.9563710 1.9976366 :EIG00066: 1.9976366 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262866 0.298679 2.00000000 :BAN00027: 27 0.276074 0.319331 2.00000000 :BAN00028: 28 0.300465 0.350926 2.00000000 :BAN00029: 29 0.326142 0.382089 2.00000000 :BAN00030: 30 0.360498 0.420891 2.00000000 :BAN00031: 31 0.366812 0.464170 2.00000000 :BAN00032: 32 0.395048 0.473753 2.00000000 :BAN00033: 33 0.410867 0.493172 1.95011123 :BAN00034: 34 0.429234 0.503710 1.81234532 :BAN00035: 35 0.445979 0.571253 0.17831722 :BAN00036: 36 0.446625 0.629207 0.05922623 :BAN00037: 37 0.533121 0.682856 0.00000000 :BAN00038: 38 0.534493 0.714929 0.00000000 :BAN00039: 39 0.673559 0.815735 0.00000000 :BAN00040: 40 0.726033 0.865038 0.00000000 :BAN00041: 41 0.808630 0.942229 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97511 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56824 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1239 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.534494 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814624 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2773 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.554799 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846566 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2121 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589111 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187232128 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314277853 Ry :2S 001: 2S -59.239721010 Ry :2PP001: 2P* -50.941801632 Ry :2P 001: 2P -50.024390254 Ry :3S 001: 3S -5.909039796 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.724 0.000 0.000 394.724 :1S 002: 1S -860.146664429 Ry :2S 002: 2S -108.279358056 Ry :2PP002: 2P* -96.635865510 Ry :2P 002: 2P -93.948587564 Ry :3S 002: 3S -13.036910293 Ry :3PP002: 3P* -9.125894723 Ry :3P 002: 3P -8.756864346 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955000258 Ry :2S 003: 2S -157.564071288 Ry :2PP003: 2P* -143.302516882 Ry :2P 003: 2P -138.274473006 Ry :3S 003: 3S -23.562295602 Ry :3PP003: 3P* -18.383509323 Ry :3P 003: 3P -17.612721499 Ry :3DD003: 3D* -8.525771590 Ry :3D 003: 3D -8.391267597 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942498 0.000000 14883.099380 14889.041878 :RTO002: 2 39.204954 0.000000 34991.544653 35030.749607 :RTO003: 3 135.880114 0.000000 59854.075782 59989.955895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3646852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788345 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691605 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467164 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001583 :DIS : CHARGE DISTANCE ( 0.0004052 for atom 1 spin 1) 0.0002175 :BIG check (qbig,qrms,qtot) 0.135D-03 0.190D-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 13.06996 DISTAN 0.0001763 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003466 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.1521 Expected 0.0512 Next 0.0443 All 1.1498 :INFO : Bounds 0.444D-01 0.200D+00 0.226D+01 0.444D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 1.152 PRED 0.051 NEXT 0.044 :INFO : DMIXM and Projections 0.444D-01 0.443D-01 :DIRP : |BROYD|= 0.949D-04 |PRATT|= 0.150D-03 ANGLE= 146.8 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.719D-03 ANGLE= 162.3 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914399 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.514 0.000 0.000 -116.514 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.514 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.514000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46574E+00 :EFG001: EFG = 1.51717 *10**21 V / m**2 V20 TOT/SRF= 1.31391 -0.02691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75858 0.00000 0.00000 -0.75858 0.00000 0.00000 0.00000 -0.75858 0.00000 0.00000 -0.75858 0.00000 0.00000 0.00000 1.51717 0.00000 0.00000 1.51717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52014 *10**21 V / m**2 V20 TOT/SRF= 0.45045 -0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26007 0.00000 0.00000 -0.26007 0.00000 0.00000 0.00000 -0.26007 0.00000 0.00000 -0.26007 0.00000 0.00000 0.00000 0.52014 0.00000 0.00000 0.52014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62328 *10**21 V / m**2 V20 TOT/SRF= -2.27182 -0.04152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31164 0.00000 0.00000 1.31164 0.00000 0.00000 0.00000 1.31164 0.00000 0.00000 1.31164 0.00000 0.00000 0.00000 -2.62328 0.00000 0.00000 -2.62328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.303 0.000 0.000 -511.303 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4125637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4125637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4079037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4079037E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9517694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9517694E-03 :DEN : DENSITY INTEGRALS = -8590.152387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37716 -0.37716 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07114 -0.37716 -0.69398 v5,v5c,v5x -1.07114 -0.37716 -0.69398 :VZERY:v0,v0c,v0x -1.78137 -1.01761 -0.76376 v5,v5c,v5x -1.78137 -1.01761 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200619 -3.4200619 -3.4144691 -3.4144691 -3.4126594 :EIG00006: -3.4114421 -2.0541954 -2.0435265 -2.0435265 -2.0434640 :EIG00011: -2.0434640 -2.0431111 -2.0429116 -2.0427052 -2.0425149 :EIG00016: -2.0420834 -2.0420500 -0.7355681 -0.7294172 -0.7294172 :EIG00021: -0.3699082 -0.2423102 0.1316923 0.2493374 0.2664336 :EIG00026: 0.2664336 0.3116137 0.3430031 0.3430031 0.4179588 :EIG00031: 0.4221051 0.4640762 0.4839881 0.4839881 0.5094767 :EIG00036: 0.6197479 0.6827125 0.6827125 0.7244181 0.7260325 :EIG00041: 0.8575228 0.8820153 0.8843642 0.9359715 0.9502127 :EIG00046: 0.9502127 1.1346664 1.2025821 1.2025821 1.2270017 :EIG00051: 1.2622134 1.2622134 1.4222083 1.4222083 1.4360093 :EIG00056: 1.4367541 1.4530390 1.5245701 1.5663659 1.8144980 :EIG00061: 1.8928191 1.9161730 1.9563708 1.9563708 1.9976364 :EIG00066: 1.9976364 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262864 0.298678 2.00000000 :BAN00027: 27 0.276072 0.319330 2.00000000 :BAN00028: 28 0.300464 0.350923 2.00000000 :BAN00029: 29 0.326141 0.382087 2.00000000 :BAN00030: 30 0.360496 0.420889 2.00000000 :BAN00031: 31 0.366810 0.464168 2.00000000 :BAN00032: 32 0.395047 0.473752 2.00000000 :BAN00033: 33 0.410864 0.493170 1.95011370 :BAN00034: 34 0.429232 0.503708 1.81234650 :BAN00035: 35 0.445978 0.571252 0.17831472 :BAN00036: 36 0.446623 0.629208 0.05922508 :BAN00037: 37 0.533119 0.682855 0.00000000 :BAN00038: 38 0.534491 0.714928 0.00000000 :BAN00039: 39 0.673558 0.815736 0.00000000 :BAN00040: 40 0.726032 0.865038 0.00000000 :BAN00041: 41 0.808630 0.942230 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97511 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56823 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3209 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1239 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.534272 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2773 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.554774 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846559 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2121 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589102 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187301863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314277217 Ry :2S 001: 2S -59.239721444 Ry :2PP001: 2P* -50.941801915 Ry :2P 001: 2P -50.024390552 Ry :3S 001: 3S -5.909041869 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.767 0.000 0.000 394.767 :1S 002: 1S -860.146665709 Ry :2S 002: 2S -108.279359218 Ry :2PP002: 2P* -96.635866692 Ry :2P 002: 2P -93.948588742 Ry :3S 002: 3S -13.036911441 Ry :3PP002: 3P* -9.125895868 Ry :3P 002: 3P -8.756865494 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954997482 Ry :2S 003: 2S -157.564068228 Ry :2PP003: 2P* -143.302513868 Ry :2P 003: 2P -138.274469983 Ry :3S 003: 3S -23.562292275 Ry :3PP003: 3P* -18.383505999 Ry :3P 003: 3P -17.612718170 Ry :3DD003: 3D* -8.525768259 Ry :3D 003: 3D -8.391264264 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942515 0.000000 14883.098136 14889.040650 :RTO002: 2 39.204967 0.000000 34991.544092 35030.749059 :RTO003: 3 135.880057 0.000000 59854.075638 59989.955696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3646664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0788487 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001661 :DIS : CHARGE DISTANCE ( 0.0004151 for atom 1 spin 1) 0.0002235 :BIG check (qbig,qrms,qtot) 0.138D-03 0.195D-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 13.07002 DISTAN 0.0001805 :CHARG: CLM CHARGE TOTAL 5.99875 DISTAN 0.0003543 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 1.0230 Expected 0.0443 Next 0.0417 All 1.0224 :INFO : Bounds 0.435D-01 0.200D+00 0.240D+01 0.435D-01 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 1.023 PRED 0.044 NEXT 0.042 :INFO : DMIXM and Projections 0.435D-01 0.417D-01 :DIRP : |BROYD|= 0.396D-03 |PRATT|= 0.151D-03 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.719D-03 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137913 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467215 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914401 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.536 0.000 0.000 -116.536 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.536 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.536000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46575E+00 :EFG001: EFG = 1.51425 *10**21 V / m**2 V20 TOT/SRF= 1.31137 -0.02688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75712 0.00000 0.00000 -0.75712 0.00000 0.00000 0.00000 -0.75712 0.00000 0.00000 -0.75712 0.00000 0.00000 0.00000 1.51425 0.00000 0.00000 1.51425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52173 *10**21 V / m**2 V20 TOT/SRF= 0.45183 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26087 0.00000 0.00000 -0.26087 0.00000 0.00000 0.00000 -0.26087 0.00000 0.00000 -0.26087 0.00000 0.00000 0.00000 0.52173 0.00000 0.00000 0.52173 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28074E+00 :EFG003: EFG = -2.62441 *10**21 V / m**2 V20 TOT/SRF= -2.27281 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31221 0.00000 0.00000 1.31221 0.00000 0.00000 0.00000 1.31221 0.00000 0.00000 1.31221 0.00000 0.00000 0.00000 -2.62441 0.00000 0.00000 -2.62441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 511.025 0.000 0.000 -511.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4124220E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4124220E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9522820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9522820E-03 :DEN : DENSITY INTEGRALS = -8590.152418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07114 -0.37717 -0.69397 v5,v5c,v5x -1.07114 -0.37717 -0.69397 :VZERY:v0,v0c,v0x -1.78137 -1.01761 -0.76376 v5,v5c,v5x -1.78137 -1.01761 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200563 -3.4200563 -3.4144635 -3.4144635 -3.4126484 :EIG00006: -3.4114311 -2.0542001 -2.0435283 -2.0435283 -2.0434658 :EIG00011: -2.0434658 -2.0431131 -2.0429136 -2.0427070 -2.0425166 :EIG00016: -2.0420853 -2.0420518 -0.7355720 -0.7294232 -0.7294232 :EIG00021: -0.3699057 -0.2423086 0.1316948 0.2493419 0.2664389 :EIG00026: 0.2664389 0.3116218 0.3430073 0.3430073 0.4179653 :EIG00031: 0.4221138 0.4640809 0.4839938 0.4839938 0.5094844 :EIG00036: 0.6197451 0.6827134 0.6827134 0.7244180 0.7260338 :EIG00041: 0.8575245 0.8820129 0.8843695 0.9359642 0.9502109 :EIG00046: 0.9502109 1.1346665 1.2025833 1.2025833 1.2270015 :EIG00051: 1.2622137 1.2622137 1.4222078 1.4222078 1.4360082 :EIG00056: 1.4367544 1.4530413 1.5245720 1.5663690 1.8144965 :EIG00061: 1.8928198 1.9161704 1.9563714 1.9563714 1.9976371 :EIG00066: 1.9976371 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262870 0.298680 2.00000000 :BAN00027: 27 0.276076 0.319333 2.00000000 :BAN00028: 28 0.300469 0.350930 2.00000000 :BAN00029: 29 0.326145 0.382094 2.00000000 :BAN00030: 30 0.360502 0.420897 2.00000000 :BAN00031: 31 0.366817 0.464173 2.00000000 :BAN00032: 32 0.395052 0.473752 2.00000000 :BAN00033: 33 0.410872 0.493176 1.95010610 :BAN00034: 34 0.429238 0.503713 1.81234400 :BAN00035: 35 0.445981 0.571254 0.17832866 :BAN00036: 36 0.446630 0.629206 0.05923351 :BAN00037: 37 0.533127 0.682856 0.00000000 :BAN00038: 38 0.534499 0.714929 0.00000000 :BAN00039: 39 0.673561 0.815734 0.00000000 :BAN00040: 40 0.726034 0.865039 0.00000000 :BAN00041: 41 0.808630 0.942227 0.00000000 Energy to separate low and high energystates: 0.08169 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97511 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56824 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079683 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.536217 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814636 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.554831 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846576 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2121 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187157039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314276504 Ry :2S 001: 2S -59.239718103 Ry :2PP001: 2P* -50.941798924 Ry :2P 001: 2P -50.024387527 Ry :3S 001: 3S -5.909034581 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.568 0.000 0.000 394.568 :1S 002: 1S -860.146671037 Ry :2S 002: 2S -108.279364147 Ry :2PP002: 2P* -96.635871735 Ry :2P 002: 2P -93.948593771 Ry :3S 002: 3S -13.036913469 Ry :3PP002: 3P* -9.125897869 Ry :3P 002: 3P -8.756867430 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.954999428 Ry :2S 003: 2S -157.564070360 Ry :2PP003: 2P* -143.302516021 Ry :2P 003: 2P -138.274472136 Ry :3S 003: 3S -23.562293772 Ry :3PP003: 3P* -18.383507529 Ry :3P 003: 3P -17.612719705 Ry :3DD003: 3D* -8.525769924 Ry :3D 003: 3D -8.391265931 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942454 0.000000 14883.101043 14889.043497 :RTO002: 2 39.204984 0.000000 34991.545546 35030.750531 :RTO003: 3 135.880080 0.000000 59854.076063 59989.956143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647367 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787917 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138270 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137913 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467215 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003736 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001515 :DIS : CHARGE DISTANCE ( 0.0003736 for atom 1 spin 1) 0.0002028 :BIG check (qbig,qrms,qtot) 0.125D-03 0.176D-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 13.06983 DISTAN 0.0001616 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003182 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.8967 Expected 0.0417 Next 0.0460 All 0.8981 :INFO : Bounds 0.484D-01 0.200D+00 0.217D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 3.816 RED 0.897 PRED 0.042 NEXT 0.046 :INFO : DMIXM and Projections 0.484D-01 0.460D-01 :DIRP : |BROYD|= 0.576D-04 |PRATT|= 0.151D-03 ANGLE= 16.9 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.719D-03 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782712 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137921 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.457 0.000 0.000 -116.457 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.457 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.457000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46575E+00 :EFG001: EFG = 1.51378 *10**21 V / m**2 V20 TOT/SRF= 1.31097 -0.02688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75689 0.00000 0.00000 -0.75689 0.00000 0.00000 0.00000 -0.75689 0.00000 0.00000 -0.75689 0.00000 0.00000 0.00000 1.51378 0.00000 0.00000 1.51378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52214 *10**21 V / m**2 V20 TOT/SRF= 0.45218 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26107 0.00000 0.00000 -0.26107 0.00000 0.00000 0.00000 -0.26107 0.00000 0.00000 -0.26107 0.00000 0.00000 0.00000 0.52214 0.00000 0.00000 0.52214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28073E+00 :EFG003: EFG = -2.62473 *10**21 V / m**2 V20 TOT/SRF= -2.27308 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31237 0.00000 0.00000 1.31237 0.00000 0.00000 0.00000 1.31237 0.00000 0.00000 1.31237 0.00000 0.00000 0.00000 -2.62473 0.00000 0.00000 -2.62473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.974 0.000 0.000 -510.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4124007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4124007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077614E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4077614E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523567E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9523567E-03 :DEN : DENSITY INTEGRALS = -8590.152447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07114 -0.37717 -0.69397 v5,v5c,v5x -1.07114 -0.37717 -0.69397 :VZERY:v0,v0c,v0x -1.78137 -1.01761 -0.76376 v5,v5c,v5x -1.78137 -1.01761 -0.76376 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200553 -3.4200553 -3.4144625 -3.4144625 -3.4126465 :EIG00006: -3.4114292 -2.0542011 -2.0435281 -2.0435281 -2.0434656 :EIG00011: -2.0434656 -2.0431129 -2.0429134 -2.0427067 -2.0425164 :EIG00016: -2.0420850 -2.0420516 -0.7355728 -0.7294244 -0.7294244 :EIG00021: -0.3699052 -0.2423083 0.1316952 0.2493427 0.2664399 :EIG00026: 0.2664399 0.3116233 0.3430081 0.3430081 0.4179663 :EIG00031: 0.4221152 0.4640818 0.4839948 0.4839948 0.5094857 :EIG00036: 0.6197442 0.6827135 0.6827135 0.7244180 0.7260340 :EIG00041: 0.8575248 0.8820123 0.8843704 0.9359627 0.9502104 :EIG00046: 0.9502104 1.1346663 1.2025835 1.2025835 1.2270014 :EIG00051: 1.2622137 1.2622137 1.4222076 1.4222076 1.4360080 :EIG00056: 1.4367544 1.4530417 1.5245722 1.5663695 1.8144962 :EIG00061: 1.8928200 1.9161696 1.9563715 1.9563715 1.9976371 :EIG00066: 1.9976371 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262871 0.298681 2.00000000 :BAN00027: 27 0.276077 0.319334 2.00000000 :BAN00028: 28 0.300470 0.350932 2.00000000 :BAN00029: 29 0.326145 0.382096 2.00000000 :BAN00030: 30 0.360503 0.420899 2.00000000 :BAN00031: 31 0.366819 0.464174 2.00000000 :BAN00032: 32 0.395053 0.473752 2.00000000 :BAN00033: 33 0.410874 0.493177 1.95010161 :BAN00034: 34 0.429239 0.503714 1.81233593 :BAN00035: 35 0.445982 0.571255 0.17832610 :BAN00036: 36 0.446631 0.629205 0.05923302 :BAN00037: 37 0.533128 0.682856 0.00000000 :BAN00038: 38 0.534500 0.714930 0.00000000 :BAN00039: 39 0.673561 0.815734 0.00000000 :BAN00040: 40 0.726034 0.865038 0.00000000 :BAN00041: 41 0.808630 0.942227 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97511 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56824 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079672 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1997 0.0286 2.1283 4.3194 0.0000 1.2671 1.2813 1.1734 2.4779 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3753 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1238 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.536533 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0023 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.554835 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846579 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7330 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2717 0.2121 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.589056 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.187120956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314275972 Ry :2S 001: 2S -59.239717368 Ry :2PP001: 2P* -50.941798217 Ry :2P 001: 2P -50.024386817 Ry :3S 001: 3S -5.909033301 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 394.532 0.000 0.000 394.532 :1S 002: 1S -860.146670889 Ry :2S 002: 2S -108.279364059 Ry :2PP002: 2P* -96.635871645 Ry :2P 002: 2P -93.948593682 Ry :3S 002: 3S -13.036913217 Ry :3PP002: 3P* -9.125897617 Ry :3P 002: 3P -8.756867174 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955001033 Ry :2S 003: 2S -157.564071729 Ry :2PP003: 2P* -143.302517443 Ry :2P 003: 2P -138.274473549 Ry :3S 003: 3S -23.562294559 Ry :3PP003: 3P* -18.383508327 Ry :3P 003: 3P -17.612720494 Ry :3DD003: 3D* -8.525770752 Ry :3D 003: 3D -8.391266755 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942443 0.000000 14883.101138 14889.043580 :RTO002: 2 39.204979 0.000000 34991.545605 35030.750584 :RTO003: 3 135.880088 0.000000 59854.076109 59989.956197 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0787812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138290 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8137921 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001495 :DIS : CHARGE DISTANCE ( 0.0003659 for atom 1 spin 1) 0.0001991 :BIG check (qbig,qrms,qtot) 0.122D-03 0.172D-03 0.199D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06981 DISTAN 0.0001588 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0003127 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 0.9824 Expected 0.0460 Next 0.0264 All 0.9826 :INFO : Bounds 0.493D-01 0.200D+00 0.378D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.830 RED 0.982 PRED 0.046 NEXT 0.026 :INFO : DMIXM and Projections 0.493D-01 0.264D-01 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.152D-03 ANGLE= 10.8 DEGREES :DIRB : |BROYD|= 0.472D-02 |PRATT|= 0.719D-03 ANGLE= 15.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138289 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.442 0.000 0.000 -116.442 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.442 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.442000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46578E+00 :EFG001: EFG = 1.50601 *10**21 V / m**2 V20 TOT/SRF= 1.30424 -0.02679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75300 0.00000 0.00000 -0.75300 0.00000 0.00000 0.00000 -0.75300 0.00000 0.00000 -0.75300 0.00000 0.00000 0.00000 1.50601 0.00000 0.00000 1.50601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.52824 *10**21 V / m**2 V20 TOT/SRF= 0.45747 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26412 0.00000 0.00000 -0.26412 0.00000 0.00000 0.00000 -0.26412 0.00000 0.00000 -0.26412 0.00000 0.00000 0.00000 0.52824 0.00000 0.00000 0.52824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28071E+00 :EFG003: EFG = -2.62942 *10**21 V / m**2 V20 TOT/SRF= -2.27714 -0.04156 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31471 0.00000 0.00000 1.31471 0.00000 0.00000 0.00000 1.31471 0.00000 0.00000 1.31471 0.00000 0.00000 0.00000 -2.62942 0.00000 0.00000 -2.62942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.116 0.000 0.000 -510.116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4120090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4074194E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4074194E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9534273E-03 :DEN : DENSITY INTEGRALS = -8590.153721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37720 -0.37720 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07116 -0.37720 -0.69396 v5,v5c,v5x -1.07116 -0.37720 -0.69396 :VZERY:v0,v0c,v0x -1.78135 -1.01761 -0.76374 v5,v5c,v5x -1.78135 -1.01761 -0.76374 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200373 -3.4200373 -3.4144445 -3.4144445 -3.4126144 :EIG00006: -3.4113971 -2.0542291 -2.0435038 -2.0435038 -2.0434413 :EIG00011: -2.0434413 -2.0430880 -2.0428885 -2.0426827 -2.0424923 :EIG00016: -2.0420597 -2.0420262 -0.7355968 -0.7294543 -0.7294543 :EIG00021: -0.3698930 -0.2422972 0.1317031 0.2493568 0.2664570 :EIG00026: 0.2664570 0.3116482 0.3430231 0.3430231 0.4179843 :EIG00031: 0.4221399 0.4640969 0.4840114 0.4840114 0.5095096 :EIG00036: 0.6197288 0.6827189 0.6827189 0.7244169 0.7260416 :EIG00041: 0.8575295 0.8819991 0.8843854 0.9359344 0.9501993 :EIG00046: 0.9501993 1.1346635 1.2025881 1.2025881 1.2270003 :EIG00051: 1.2622147 1.2622147 1.4222034 1.4222034 1.4360059 :EIG00056: 1.4367531 1.4530471 1.5245747 1.5663794 1.8144877 :EIG00061: 1.8928182 1.9161529 1.9563707 1.9563707 1.9976354 :EIG00066: 1.9976354 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262887 0.298689 2.00000000 :BAN00027: 27 0.276091 0.319346 2.00000000 :BAN00028: 28 0.300486 0.350952 2.00000000 :BAN00029: 29 0.326158 0.382119 2.00000000 :BAN00030: 30 0.360520 0.420923 2.00000000 :BAN00031: 31 0.366840 0.464189 2.00000000 :BAN00032: 32 0.395069 0.473752 2.00000000 :BAN00033: 33 0.410897 0.493194 1.95007480 :BAN00034: 34 0.429258 0.503729 1.81231351 :BAN00035: 35 0.445992 0.571263 0.17836095 :BAN00036: 36 0.446651 0.629192 0.05925074 :BAN00037: 37 0.533153 0.682862 0.00000000 :BAN00038: 38 0.534525 0.714938 0.00000000 :BAN00039: 39 0.673572 0.815725 0.00000000 :BAN00040: 40 0.726042 0.865036 0.00000000 :BAN00041: 41 0.808630 0.942215 0.00000000 Energy to separate low and high energystates: 0.08170 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97513 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56826 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079508 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.1995 0.0286 2.1283 4.3194 0.0000 1.2670 1.2813 1.1734 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1237 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.541823 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.555033 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7331 0.0060 -0.2795 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2718 0.2122 0.3381 0.0089 0.3359 :VZZ003: EFG INSIDE SPHERE 3 = -2.588663 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186140257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314261791 Ry :2S 001: 2S -59.239700443 Ry :2PP001: 2P* -50.941781609 Ry :2P 001: 2P -50.024370181 Ry :3S 001: 3S -5.909010881 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.917 0.000 0.000 393.917 :1S 002: 1S -860.146632873 Ry :2S 002: 2S -108.279331230 Ry :2PP002: 2P* -96.635838049 Ry :2P 002: 2P -93.948560186 Ry :3S 002: 3S -13.036887484 Ry :3PP002: 3P* -9.125872008 Ry :3P 002: 3P -8.756841720 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955058938 Ry :2S 003: 2S -157.564122553 Ry :2PP003: 2P* -143.302569695 Ry :2P 003: 2P -138.274525562 Ry :3S 003: 3S -23.562330083 Ry :3PP003: 3P* -18.383544068 Ry :3P 003: 3P -17.612755932 Ry :3DD003: 3D* -8.525806946 Ry :3D 003: 3D -8.391302839 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942287 0.000000 14883.099474 14889.041761 :RTO002: 2 39.204650 0.000000 34991.544836 35030.749486 :RTO003: 3 135.880546 0.000000 59854.076776 59989.957322 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3649955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0786172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138376 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138289 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000363 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001066 :DIS : CHARGE DISTANCE ( 0.0002434 for atom 1 spin 1) 0.0001332 :BIG check (qbig,qrms,qtot) 0.811D-04 0.115D-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 13.06962 DISTAN 0.0001048 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002072 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.6615 Expected 0.0264 Next 0.0427 All 0.6625 :INFO : Bounds 0.744D-01 0.200D+00 0.234D+01 0.744D-01 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 0.661 PRED 0.026 NEXT 0.043 :INFO : DMIXM and Projections 0.744D-01 0.427D-01 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.152D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.719D-03 ANGLE= 16.1 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914347 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.199 0.000 0.000 -116.199 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.199 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.199000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46579E+00 :EFG001: EFG = 1.50381 *10**21 V / m**2 V20 TOT/SRF= 1.30234 -0.02676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75190 0.00000 0.00000 -0.75190 0.00000 0.00000 0.00000 -0.75190 0.00000 0.00000 -0.75190 0.00000 0.00000 0.00000 1.50381 0.00000 0.00000 1.50381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25426E+00 :EFG002: EFG = 0.53052 *10**21 V / m**2 V20 TOT/SRF= 0.45944 -0.00538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26526 0.00000 0.00000 -0.26526 0.00000 0.00000 0.00000 -0.26526 0.00000 0.00000 -0.26526 0.00000 0.00000 0.00000 0.53052 0.00000 0.00000 0.53052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28069E+00 :EFG003: EFG = -2.63122 *10**21 V / m**2 V20 TOT/SRF= -2.27870 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31561 0.00000 0.00000 1.31561 0.00000 0.00000 0.00000 1.31561 0.00000 0.00000 1.31561 0.00000 0.00000 0.00000 -2.63122 0.00000 0.00000 -2.63122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.835 0.000 0.000 -509.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4118818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073165E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4073165E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538390E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9538390E-03 :DEN : DENSITY INTEGRALS = -8590.153996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37721 -0.37721 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07117 -0.37721 -0.69396 v5,v5c,v5x -1.07117 -0.37721 -0.69396 :VZERY:v0,v0c,v0x -1.78134 -1.01761 -0.76373 v5,v5c,v5x -1.78134 -1.01761 -0.76373 :VZERX:v0,v0c,v0x -0.72933 0.00000 -0.72933 v5,v5c,v5x -0.72933 0.00000 -0.72933 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200304 -3.4200304 -3.4144376 -3.4144376 -3.4126039 :EIG00006: -3.4113866 -2.0542414 -2.0434963 -2.0434963 -2.0434338 :EIG00011: -2.0434338 -2.0430804 -2.0428809 -2.0426753 -2.0424849 :EIG00016: -2.0420518 -2.0420184 -0.7356070 -0.7294671 -0.7294671 :EIG00021: -0.3698881 -0.2422930 0.1317062 0.2493628 0.2664634 :EIG00026: 0.2664634 0.3116580 0.3430289 0.3430289 0.4179903 :EIG00031: 0.4221483 0.4641034 0.4840175 0.4840175 0.5095187 :EIG00036: 0.6197223 0.6827207 0.6827207 0.7244167 0.7260447 :EIG00041: 0.8575319 0.8819937 0.8843910 0.9359227 0.9501947 :EIG00046: 0.9501947 1.1346622 1.2025900 1.2025900 1.2269999 :EIG00051: 1.2622152 1.2622152 1.4222021 1.4222021 1.4360054 :EIG00056: 1.4367529 1.4530492 1.5245757 1.5663833 1.8144851 :EIG00061: 1.8928182 1.9161458 1.9563704 1.9563704 1.9976349 :EIG00066: 1.9976349 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262894 0.298692 2.00000000 :BAN00027: 27 0.276097 0.319351 2.00000000 :BAN00028: 28 0.300492 0.350960 2.00000000 :BAN00029: 29 0.326163 0.382128 2.00000000 :BAN00030: 30 0.360526 0.420932 2.00000000 :BAN00031: 31 0.366848 0.464195 2.00000000 :BAN00032: 32 0.395075 0.473752 2.00000000 :BAN00033: 33 0.410905 0.493201 1.95006446 :BAN00034: 34 0.429264 0.503735 1.81230727 :BAN00035: 35 0.445996 0.571266 0.17837236 :BAN00036: 36 0.446658 0.629187 0.05925590 :BAN00037: 37 0.533162 0.682863 0.00000000 :BAN00038: 38 0.534534 0.714942 0.00000000 :BAN00039: 39 0.673576 0.815721 0.00000000 :BAN00040: 40 0.726045 0.865034 0.00000000 :BAN00041: 41 0.808630 0.942211 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97513 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56826 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.1995 0.0286 2.1283 4.3194 0.0000 1.2670 1.2813 1.1734 2.4778 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2326 0.3820 0.2680 6.1236 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.543232 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2691 0.0626 0.3834 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.555107 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846670 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0493 5.5082 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2718 0.2122 0.3381 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.588587 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185820483 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314259086 Ry :2S 001: 2S -59.239696200 Ry :2PP001: 2P* -50.941777578 Ry :2P 001: 2P -50.024366130 Ry :3S 001: 3S -5.909002993 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.719 0.000 0.000 393.719 :1S 002: 1S -860.146622143 Ry :2S 002: 2S -108.279321876 Ry :2PP002: 2P* -96.635828501 Ry :2P 002: 2P -93.948550663 Ry :3S 002: 3S -13.036879605 Ry :3PP002: 3P* -9.125864159 Ry :3P 002: 3P -8.756833902 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955079342 Ry :2S 003: 2S -157.564141180 Ry :2PP003: 2P* -143.302588679 Ry :2P 003: 2P -138.274544486 Ry :3S 003: 3S -23.562344856 Ry :3PP003: 3P* -18.383558894 Ry :3P 003: 3P -17.612770679 Ry :3DD003: 3D* -8.525821874 Ry :3D 003: 3D -8.391317739 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942224 0.000000 14883.099376 14889.041600 :RTO002: 2 39.204541 0.000000 34991.544788 35030.749329 :RTO003: 3 135.880751 0.000000 59854.076996 59989.957747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3650822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0785573 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138412 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3690228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000879 :DIS : CHARGE DISTANCE ( 0.0001998 for atom 1 spin 1) 0.0001101 :BIG check (qbig,qrms,qtot) 0.666D-04 0.946D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06954 DISTAN 0.0000877 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001736 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.8370 Expected 0.0427 Next 0.0936 All 0.8377 :INFO : Bounds 0.888D-01 0.200D+00 0.107D+01 0.888D-01 :DIRM : MEMORY 8/8 RESCALE 4.212 RED 0.837 PRED 0.043 NEXT 0.094 :INFO : DMIXM and Projections 0.888D-01 0.936D-01 :DIRP : |BROYD|= 0.192D-02 |PRATT|= 0.166D-03 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.772D-02 |PRATT|= 0.723D-03 ANGLE= 15.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689159 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782915 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914333 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.116 0.000 0.000 -116.116 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.116 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.116000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49172 *10**21 V / m**2 V20 TOT/SRF= 1.29187 -0.02663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74586 0.00000 0.00000 -0.74586 0.00000 0.00000 0.00000 -0.74586 0.00000 0.00000 -0.74586 0.00000 0.00000 0.00000 1.49172 0.00000 0.00000 1.49172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53928 *10**21 V / m**2 V20 TOT/SRF= 0.46703 -0.00541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26964 0.00000 0.00000 -0.26964 0.00000 0.00000 0.00000 -0.26964 0.00000 0.00000 -0.26964 0.00000 0.00000 0.00000 0.53928 0.00000 0.00000 0.53928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63779 *10**21 V / m**2 V20 TOT/SRF= -2.28439 -0.04162 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31889 0.00000 0.00000 1.31889 0.00000 0.00000 0.00000 1.31889 0.00000 0.00000 1.31889 0.00000 0.00000 0.00000 -2.63779 0.00000 0.00000 -2.63779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.639 0.000 0.000 -508.639 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067512E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067512E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557166E-03 :DEN : DENSITY INTEGRALS = -8590.155278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07119 -0.37725 -0.69394 v5,v5c,v5x -1.07119 -0.37725 -0.69394 :VZERY:v0,v0c,v0x -1.78132 -1.01762 -0.76370 v5,v5c,v5x -1.78132 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200021 -3.4200021 -3.4144093 -3.4144093 -3.4125539 :EIG00006: -3.4113366 -2.0542852 -2.0434705 -2.0434705 -2.0434080 :EIG00011: -2.0434080 -2.0430541 -2.0428546 -2.0426496 -2.0424591 :EIG00016: -2.0420248 -2.0419913 -0.7356445 -0.7295135 -0.7295135 :EIG00021: -0.3698704 -0.2422777 0.1317197 0.2493847 0.2664899 :EIG00026: 0.2664899 0.3116975 0.3430516 0.3430516 0.4180197 :EIG00031: 0.4221875 0.4641270 0.4840437 0.4840437 0.5095568 :EIG00036: 0.6197011 0.6827291 0.6827291 0.7244151 0.7260564 :EIG00041: 0.8575391 0.8819742 0.8844153 0.9358797 0.9501778 :EIG00046: 0.9501778 1.1346588 1.2025972 1.2025972 1.2270002 :EIG00051: 1.2622172 1.2622172 1.4221972 1.4221972 1.4360023 :EIG00056: 1.4367519 1.4530568 1.5245817 1.5663986 1.8144723 :EIG00061: 1.8928158 1.9161223 1.9563700 1.9563700 1.9976324 :EIG00066: 1.9976324 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262919 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319370 2.00000000 :BAN00028: 28 0.300518 0.350992 2.00000000 :BAN00029: 29 0.326183 0.382165 2.00000000 :BAN00030: 30 0.360553 0.420971 2.00000000 :BAN00031: 31 0.366881 0.464219 2.00000000 :BAN00032: 32 0.395101 0.473753 2.00000000 :BAN00033: 33 0.410942 0.493228 1.95002225 :BAN00034: 34 0.429293 0.503760 1.81226938 :BAN00035: 35 0.446012 0.571280 0.17842491 :BAN00036: 36 0.446690 0.629169 0.05928346 :BAN00037: 37 0.533202 0.682872 0.00000000 :BAN00038: 38 0.534574 0.714955 0.00000000 :BAN00039: 39 0.673593 0.815708 0.00000000 :BAN00040: 40 0.726056 0.865032 0.00000000 :BAN00041: 41 0.808631 0.942193 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56829 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079193 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.1992 0.0286 2.1283 4.3194 0.0000 1.2668 1.2813 1.1734 2.4777 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3044 0.2327 0.3820 0.2680 6.1234 0.4009 0.0221 0.3151 :VZZ001: EFG INSIDE SPHERE 1 = 1.551316 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595710.0216 0.0110 0.5282 1.0675 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5833 0.2692 0.0626 0.3835 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.555496 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6166 0.2182 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2579 0.1084 0.2718 0.2123 0.3382 0.0089 0.3360 :VZZ003: EFG INSIDE SPHERE 3 = -2.588016 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.184533243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5675216172 = 26.2225632595 sum_i Sigma_oo(i)*n(i)/2= 82.2248582771 *n/2= 82.2180950571 :EORB -0.683621746516 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314243598 Ry :2S 001: 2S -59.239672814 Ry :2PP001: 2P* -50.941755179 Ry :2P 001: 2P -50.024343639 Ry :3S 001: 3S -5.908967836 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.843 0.000 0.000 392.843 :1S 002: 1S -860.146587114 Ry :2S 002: 2S -108.279291887 Ry :2PP002: 2P* -96.635797867 Ry :2P 002: 2P -93.948520115 Ry :3S 002: 3S -13.036852456 Ry :3PP002: 3P* -9.125837099 Ry :3P 002: 3P -8.756806903 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955149884 Ry :2S 003: 2S -157.564205531 Ry :2PP003: 2P* -143.302654322 Ry :2P 003: 2P -138.274609915 Ry :3S 003: 3S -23.562394924 Ry :3PP003: 3P* -18.383609175 Ry :3P 003: 3P -17.612820685 Ry :3DD003: 3D* -8.525872636 Ry :3D 003: 3D -8.391368401 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941975 0.000000 14883.101257 14889.043232 :RTO002: 2 39.204167 0.000000 34991.545790 35030.749957 :RTO003: 3 135.881451 0.000000 59854.078144 59989.959595 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3654464 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783022 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467164 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689159 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782915 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000353 :DIS : CHARGE DISTANCE ( 0.0000353 for atom 3 spin 1) 0.0000191 :BIG check (qbig,qrms,qtot) 0.118D-04 0.148D-04 0.191D-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 13.06912 DISTAN 0.0000210 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000110 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.1753 Expected 0.0936 Next 0.8962 All 0.0787 :INFO : Bounds 0.178D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.690 RED 0.175 PRED 0.094 NEXT 0.896 :INFO : DMIXM and Projections 0.112D+00 0.896D+00 :DIRP : |BROYD|= 0.438D-04 |PRATT|= 0.439D-04 ANGLE= 42.3 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.710D-04 ANGLE= 37.8 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138776 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.914273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.796 0.000 0.000 -115.796 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.796 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.796000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49201 *10**21 V / m**2 V20 TOT/SRF= 1.29212 -0.02664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74600 0.00000 0.00000 -0.74600 0.00000 0.00000 0.00000 -0.74600 0.00000 0.00000 -0.74600 0.00000 0.00000 0.00000 1.49201 0.00000 0.00000 1.49201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53879 *10**21 V / m**2 V20 TOT/SRF= 0.46661 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26940 0.00000 0.00000 -0.26940 0.00000 0.00000 0.00000 -0.26940 0.00000 0.00000 -0.26940 0.00000 0.00000 0.00000 0.53879 0.00000 0.00000 0.53879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63736 *10**21 V / m**2 V20 TOT/SRF= -2.28402 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31868 0.00000 0.00000 1.31868 0.00000 0.00000 0.00000 1.31868 0.00000 0.00000 1.31868 0.00000 0.00000 0.00000 -2.63736 0.00000 0.00000 -2.63736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.789 0.000 0.000 -508.789 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9556573E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9556573E-03 :DEN : DENSITY INTEGRALS = -8590.155008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07119 -0.37725 -0.69394 v5,v5c,v5x -1.07119 -0.37725 -0.69394 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76370 v5,v5c,v5x -1.78132 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200009 -3.4200009 -3.4144082 -3.4144082 -3.4125532 :EIG00006: -3.4113359 -2.0542858 -2.0434758 -2.0434758 -2.0434133 :EIG00011: -2.0434133 -2.0430595 -2.0428599 -2.0426548 -2.0424644 :EIG00016: -2.0420302 -2.0419967 -0.7356452 -0.7295134 -0.7295134 :EIG00021: -0.3698715 -0.2422788 0.1317200 0.2493844 0.2664898 :EIG00026: 0.2664898 0.3116977 0.3430511 0.3430511 0.4180207 :EIG00031: 0.4221883 0.4641276 0.4840439 0.4840439 0.5095579 :EIG00036: 0.6197027 0.6827299 0.6827299 0.7244147 0.7260565 :EIG00041: 0.8575388 0.8819746 0.8844154 0.9358812 0.9501778 :EIG00046: 0.9501778 1.1346593 1.2025971 1.2025971 1.2270013 :EIG00051: 1.2622174 1.2622174 1.4221982 1.4221982 1.4360026 :EIG00056: 1.4367522 1.4530556 1.5245825 1.5663984 1.8144719 :EIG00061: 1.8928152 1.9161234 1.9563701 1.9563701 1.9976320 :EIG00066: 1.9976320 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262919 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319369 2.00000000 :BAN00028: 28 0.300518 0.350992 2.00000000 :BAN00029: 29 0.326183 0.382165 2.00000000 :BAN00030: 30 0.360553 0.420971 2.00000000 :BAN00031: 31 0.366882 0.464220 2.00000000 :BAN00032: 32 0.395101 0.473753 2.00000000 :BAN00033: 33 0.410943 0.493229 1.95002587 :BAN00034: 34 0.429294 0.503761 1.81227554 :BAN00035: 35 0.446012 0.571281 0.17842826 :BAN00036: 36 0.446690 0.629171 0.05928574 :BAN00037: 37 0.533203 0.682872 0.00000000 :BAN00038: 38 0.534574 0.714955 0.00000000 :BAN00039: 39 0.673593 0.815708 0.00000000 :BAN00040: 40 0.726056 0.865033 0.00000000 :BAN00041: 41 0.808631 0.942194 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2792 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.483750 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504683 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580281 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183821806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314243173 Ry :2S 001: 2S -59.239671239 Ry :2PP001: 2P* -50.941753742 Ry :2P 001: 2P -50.024342190 Ry :3S 001: 3S -5.908966726 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.933 0.000 0.000 392.933 :1S 002: 1S -860.146597970 Ry :2S 002: 2S -108.279301337 Ry :2PP002: 2P* -96.635807580 Ry :2P 002: 2P -93.948529793 Ry :3S 002: 3S -13.036858114 Ry :3PP002: 3P* -9.125842707 Ry :3P 002: 3P -8.756812432 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955141266 Ry :2S 003: 2S -157.564199350 Ry :2PP003: 2P* -143.302647640 Ry :2P 003: 2P -138.274603317 Ry :3S 003: 3S -23.562394241 Ry :3PP003: 3P* -18.383608408 Ry :3P 003: 3P -17.612820024 Ry :3DD003: 3D* -8.525871674 Ry :3D 003: 3D -8.391367477 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941716 0.000000 14883.101521 14889.043237 :RTO002: 2 39.204832 0.000000 34991.545965 35030.750797 :RTO003: 3 135.882859 0.000000 59854.077924 59989.960783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777396 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140811 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782922 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138776 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001904 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0003882 for atom 1 spin 1) 0.0002456 :BIG check (qbig,qrms,qtot) 0.129D-03 0.195D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06916 DISTAN 0.0001001 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001422 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 9.7684 Expected 0.8962 Next 0.0879 All 10.6665 :INFO : Bounds 0.558D-01 0.200D+00 0.114D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.631 RED 9.768 PRED 0.896 NEXT 0.088 :INFO : DMIXM and Projections 0.558D-01 0.879D-01 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.103D-03 ANGLE= 118.9 DEGREES :DIRB : |BROYD|= 0.575D-04 |PRATT|= 0.376D-03 ANGLE= 97.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689262 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467323 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919379 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.856 0.000 0.000 -115.856 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.856 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.856000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49183 *10**21 V / m**2 V20 TOT/SRF= 1.29196 -0.02664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74591 0.00000 0.00000 -0.74591 0.00000 0.00000 0.00000 -0.74591 0.00000 0.00000 -0.74591 0.00000 0.00000 0.00000 1.49183 0.00000 0.00000 1.49183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53899 *10**21 V / m**2 V20 TOT/SRF= 0.46678 -0.00541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26949 0.00000 0.00000 -0.26949 0.00000 0.00000 0.00000 -0.26949 0.00000 0.00000 -0.26949 0.00000 0.00000 0.00000 0.53899 0.00000 0.00000 0.53899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63755 *10**21 V / m**2 V20 TOT/SRF= -2.28419 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31878 0.00000 0.00000 1.31878 0.00000 0.00000 0.00000 1.31878 0.00000 0.00000 1.31878 0.00000 0.00000 0.00000 -2.63755 0.00000 0.00000 -2.63755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.725 0.000 0.000 -508.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112317E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112317E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9557027E-03 :DEN : DENSITY INTEGRALS = -8590.155089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07119 -0.37725 -0.69394 v5,v5c,v5x -1.07119 -0.37725 -0.69394 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76370 v5,v5c,v5x -1.78132 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200021 -3.4200021 -3.4144094 -3.4144094 -3.4125540 :EIG00006: -3.4113367 -2.0542856 -2.0434735 -2.0434735 -2.0434110 :EIG00011: -2.0434110 -2.0430572 -2.0428577 -2.0426525 -2.0424621 :EIG00016: -2.0420279 -2.0419944 -0.7356449 -0.7295134 -0.7295134 :EIG00021: -0.3698710 -0.2422783 0.1317199 0.2493843 0.2664896 :EIG00026: 0.2664896 0.3116972 0.3430512 0.3430512 0.4180199 :EIG00031: 0.4221876 0.4641267 0.4840435 0.4840435 0.5095568 :EIG00036: 0.6197022 0.6827294 0.6827294 0.7244149 0.7260564 :EIG00041: 0.8575387 0.8819744 0.8844152 0.9358805 0.9501778 :EIG00046: 0.9501778 1.1346591 1.2025971 1.2025971 1.2270009 :EIG00051: 1.2622173 1.2622173 1.4221978 1.4221978 1.4360025 :EIG00056: 1.4367521 1.4530562 1.5245822 1.5663984 1.8144720 :EIG00061: 1.8928154 1.9161231 1.9563701 1.9563701 1.9976322 :EIG00066: 1.9976322 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262919 0.298705 2.00000000 :BAN00027: 27 0.276118 0.319369 2.00000000 :BAN00028: 28 0.300517 0.350992 2.00000000 :BAN00029: 29 0.326183 0.382164 2.00000000 :BAN00030: 30 0.360553 0.420971 2.00000000 :BAN00031: 31 0.366881 0.464219 2.00000000 :BAN00032: 32 0.395101 0.473753 2.00000000 :BAN00033: 33 0.410942 0.493228 1.95002655 :BAN00034: 34 0.429293 0.503760 1.81227745 :BAN00035: 35 0.446011 0.571280 0.17843003 :BAN00036: 36 0.446689 0.629170 0.05928552 :BAN00037: 37 0.533202 0.682872 0.00000000 :BAN00038: 38 0.534574 0.714955 0.00000000 :BAN00039: 39 0.673593 0.815708 0.00000000 :BAN00040: 40 0.726056 0.865032 0.00000000 :BAN00041: 41 0.808631 0.942194 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56834 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2792 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.483863 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504719 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846865 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580303 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183793342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314244717 Ry :2S 001: 2S -59.239673100 Ry :2PP001: 2P* -50.941755573 Ry :2P 001: 2P -50.024344023 Ry :3S 001: 3S -5.908967876 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.894 0.000 0.000 392.894 :1S 002: 1S -860.146593394 Ry :2S 002: 2S -108.279297342 Ry :2PP002: 2P* -96.635803476 Ry :2P 002: 2P -93.948525703 Ry :3S 002: 3S -13.036855668 Ry :3PP002: 3P* -9.125840281 Ry :3P 002: 3P -8.756810038 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955144649 Ry :2S 003: 2S -157.564201763 Ry :2PP003: 2P* -143.302650256 Ry :2P 003: 2P -138.274605899 Ry :3S 003: 3S -23.562394385 Ry :3PP003: 3P* -18.383608587 Ry :3P 003: 3P -17.612820160 Ry :3DD003: 3D* -8.525871939 Ry :3D 003: 3D -8.391367726 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941713 0.000000 14883.101667 14889.043380 :RTO002: 2 39.204802 0.000000 34991.546007 35030.750810 :RTO003: 3 135.882839 0.000000 59854.078045 59989.960883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689262 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467323 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003839 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000709 :DIS : CHARGE DISTANCE ( 0.0003839 for atom 1 spin 1) 0.0002425 :BIG check (qbig,qrms,qtot) 0.128D-03 0.192D-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 13.06913 DISTAN 0.0001007 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001417 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 1.0010 Expected 0.0879 Next 0.0648 All 0.9968 :INFO : Bounds 0.560D-01 0.200D+00 0.154D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 1.001 PRED 0.088 NEXT 0.065 :INFO : DMIXM and Projections 0.560D-01 0.648D-01 :DIRP : |BROYD|= 0.957D-04 |PRATT|= 0.102D-03 ANGLE= 73.1 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.376D-03 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689329 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138758 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.831 0.000 0.000 -115.831 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.831 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49251 *10**21 V / m**2 V20 TOT/SRF= 1.29255 -0.02665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74625 0.00000 0.00000 -0.74625 0.00000 0.00000 0.00000 -0.74625 0.00000 0.00000 -0.74625 0.00000 0.00000 0.00000 1.49251 0.00000 0.00000 1.49251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53858 *10**21 V / m**2 V20 TOT/SRF= 0.46642 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26929 0.00000 0.00000 -0.26929 0.00000 0.00000 0.00000 -0.26929 0.00000 0.00000 -0.26929 0.00000 0.00000 0.00000 0.53858 0.00000 0.00000 0.53858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63710 *10**21 V / m**2 V20 TOT/SRF= -2.28380 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31855 0.00000 0.00000 1.31855 0.00000 0.00000 0.00000 1.31855 0.00000 0.00000 1.31855 0.00000 0.00000 0.00000 -2.63710 0.00000 0.00000 -2.63710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.899 0.000 0.000 -508.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555248E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9555248E-03 :DEN : DENSITY INTEGRALS = -8590.154884 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07119 -0.37725 -0.69394 v5,v5c,v5x -1.07119 -0.37725 -0.69394 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199987 -3.4199987 -3.4144059 -3.4144059 -3.4125522 :EIG00006: -3.4113349 -2.0542870 -2.0434789 -2.0434789 -2.0434164 :EIG00011: -2.0434164 -2.0430625 -2.0428630 -2.0426580 -2.0424675 :EIG00016: -2.0420332 -2.0419997 -0.7356464 -0.7295140 -0.7295140 :EIG00021: -0.3698723 -0.2422796 0.1317201 0.2493848 0.2664902 :EIG00026: 0.2664902 0.3116990 0.3430511 0.3430511 0.4180217 :EIG00031: 0.4221892 0.4641294 0.4840446 0.4840446 0.5095599 :EIG00036: 0.6197031 0.6827307 0.6827307 0.7244142 0.7260567 :EIG00041: 0.8575390 0.8819744 0.8844155 0.9358819 0.9501777 :EIG00046: 0.9501777 1.1346595 1.2025970 1.2025970 1.2270018 :EIG00051: 1.2622174 1.2622174 1.4221989 1.4221989 1.4360028 :EIG00056: 1.4367522 1.4530545 1.5245829 1.5663985 1.8144715 :EIG00061: 1.8928146 1.9161234 1.9563700 1.9563700 1.9976317 :EIG00066: 1.9976317 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319369 2.00000000 :BAN00028: 28 0.300518 0.350993 2.00000000 :BAN00029: 29 0.326183 0.382166 2.00000000 :BAN00030: 30 0.360554 0.420972 2.00000000 :BAN00031: 31 0.366882 0.464222 2.00000000 :BAN00032: 32 0.395102 0.473754 2.00000000 :BAN00033: 33 0.410944 0.493229 1.95002505 :BAN00034: 34 0.429295 0.503762 1.81227460 :BAN00035: 35 0.446013 0.571282 0.17842588 :BAN00036: 36 0.446691 0.629171 0.05928611 :BAN00037: 37 0.533204 0.682873 0.00000000 :BAN00038: 38 0.534576 0.714955 0.00000000 :BAN00039: 39 0.673594 0.815708 0.00000000 :BAN00040: 40 0.726057 0.865033 0.00000000 :BAN00041: 41 0.808632 0.942194 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2792 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.483369 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814895 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504598 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580235 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183857236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314240663 Ry :2S 001: 2S -59.239668289 Ry :2PP001: 2P* -50.941750838 Ry :2P 001: 2P -50.024339283 Ry :3S 001: 3S -5.908964778 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.002 0.000 0.000 393.002 :1S 002: 1S -860.146604256 Ry :2S 002: 2S -108.279306799 Ry :2PP002: 2P* -96.635813200 Ry :2P 002: 2P -93.948535392 Ry :3S 002: 3S -13.036861419 Ry :3PP002: 3P* -9.125845981 Ry :3P 002: 3P -8.756815663 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955137048 Ry :2S 003: 2S -157.564196625 Ry :2PP003: 2P* -143.302644591 Ry :2P 003: 2P -138.274600321 Ry :3S 003: 3S -23.562395308 Ry :3PP003: 3P* -18.383609411 Ry :3P 003: 3P -17.612821098 Ry :3DD003: 3D* -8.525872511 Ry :3D 003: 3D -8.391368339 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941721 0.000000 14883.100438 14889.042159 :RTO002: 2 39.204873 0.000000 34991.545484 35030.750357 :RTO003: 3 135.882912 0.000000 59854.077617 59989.960529 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689329 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138758 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0003968 for atom 1 spin 1) 0.0002508 :BIG check (qbig,qrms,qtot) 0.132D-03 0.199D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06925 DISTAN 0.0000995 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001437 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 1.0014 Expected 0.0648 Next 0.0498 All 1.0123 :INFO : Bounds 0.553D-01 0.200D+00 0.201D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 3.521 RED 1.001 PRED 0.065 NEXT 0.050 :INFO : DMIXM and Projections 0.553D-01 0.498D-01 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.982D-04 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.376D-03 ANGLE= 99.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689101 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138815 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467272 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.897 0.000 0.000 -115.897 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.897 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49310 *10**21 V / m**2 V20 TOT/SRF= 1.29306 -0.02664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74655 0.00000 0.00000 -0.74655 0.00000 0.00000 0.00000 -0.74655 0.00000 0.00000 -0.74655 0.00000 0.00000 0.00000 1.49310 0.00000 0.00000 1.49310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53943 *10**21 V / m**2 V20 TOT/SRF= 0.46716 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26971 0.00000 0.00000 -0.26971 0.00000 0.00000 0.00000 -0.26971 0.00000 0.00000 -0.26971 0.00000 0.00000 0.00000 0.53943 0.00000 0.00000 0.53943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63755 *10**21 V / m**2 V20 TOT/SRF= -2.28419 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31878 0.00000 0.00000 1.31878 0.00000 0.00000 0.00000 1.31878 0.00000 0.00000 1.31878 0.00000 0.00000 0.00000 -2.63755 0.00000 0.00000 -2.63755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.893 0.000 0.000 -508.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112504E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9553069E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9553069E-03 :DEN : DENSITY INTEGRALS = -8590.154881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199969 -3.4199969 -3.4144042 -3.4144042 -3.4125530 :EIG00006: -3.4113357 -2.0542910 -2.0434765 -2.0434765 -2.0434140 :EIG00011: -2.0434140 -2.0430596 -2.0428601 -2.0426558 -2.0424653 :EIG00016: -2.0420303 -2.0419968 -0.7356497 -0.7295177 -0.7295177 :EIG00021: -0.3698715 -0.2422789 0.1317199 0.2493862 0.2664909 :EIG00026: 0.2664909 0.3117014 0.3430520 0.3430520 0.4180211 :EIG00031: 0.4221890 0.4641316 0.4840451 0.4840451 0.5095621 :EIG00036: 0.6197000 0.6827306 0.6827306 0.7244136 0.7260570 :EIG00041: 0.8575396 0.8819723 0.8844157 0.9358794 0.9501764 :EIG00046: 0.9501764 1.1346585 1.2025972 1.2025972 1.2270006 :EIG00051: 1.2622173 1.2622173 1.4221983 1.4221983 1.4360029 :EIG00056: 1.4367516 1.4530540 1.5245821 1.5663992 1.8144708 :EIG00061: 1.8928143 1.9161200 1.9563695 1.9563695 1.9976311 :EIG00066: 1.9976311 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298706 2.00000000 :BAN00027: 27 0.276120 0.319370 2.00000000 :BAN00028: 28 0.300519 0.350994 2.00000000 :BAN00029: 29 0.326184 0.382168 2.00000000 :BAN00030: 30 0.360555 0.420972 2.00000000 :BAN00031: 31 0.366883 0.464224 2.00000000 :BAN00032: 32 0.395103 0.473754 2.00000000 :BAN00033: 33 0.410944 0.493230 1.95002400 :BAN00034: 34 0.429295 0.503762 1.81228097 :BAN00035: 35 0.446014 0.571282 0.17842742 :BAN00036: 36 0.446692 0.629168 0.05928594 :BAN00037: 37 0.533205 0.682873 0.00000000 :BAN00038: 38 0.534577 0.714956 0.00000000 :BAN00039: 39 0.673594 0.815707 0.00000000 :BAN00040: 40 0.726057 0.865032 0.00000000 :BAN00041: 41 0.808631 0.942192 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078611 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2792 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.482612 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814895 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504488 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580182 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183802062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314241598 Ry :2S 001: 2S -59.239669154 Ry :2PP001: 2P* -50.941751746 Ry :2P 001: 2P -50.024340189 Ry :3S 001: 3S -5.908963953 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.003 0.000 0.000 393.003 :1S 002: 1S -860.146599918 Ry :2S 002: 2S -108.279302944 Ry :2PP002: 2P* -96.635809276 Ry :2P 002: 2P -93.948531475 Ry :3S 002: 3S -13.036858750 Ry :3PP002: 3P* -9.125843321 Ry :3P 002: 3P -8.756813036 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955142889 Ry :2S 003: 2S -157.564202107 Ry :2PP003: 2P* -143.302650097 Ry :2P 003: 2P -138.274605820 Ry :3S 003: 3S -23.562401259 Ry :3PP003: 3P* -18.383615339 Ry :3P 003: 3P -17.612827030 Ry :3DD003: 3D* -8.525878333 Ry :3D 003: 3D -8.391374161 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941709 0.000000 14883.096656 14889.038365 :RTO002: 2 39.204841 0.000000 34991.543648 35030.748489 :RTO003: 3 135.883010 0.000000 59854.077121 59989.960131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689101 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138815 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467272 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000712 :DIS : CHARGE DISTANCE ( 0.0004071 for atom 1 spin 1) 0.0002528 :BIG check (qbig,qrms,qtot) 0.136D-03 0.202D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06944 DISTAN 0.0001013 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001457 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 1.0156 Expected 0.0498 Next 0.0386 All 1.0142 :INFO : Bounds 0.545D-01 0.200D+00 0.259D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.472 RED 1.016 PRED 0.050 NEXT 0.039 :INFO : DMIXM and Projections 0.545D-01 0.386D-01 :DIRP : |BROYD|= 0.828D-04 |PRATT|= 0.972D-04 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.375D-03 ANGLE= 103.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919373 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.890 0.000 0.000 -115.890 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.890 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.890000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49343 *10**21 V / m**2 V20 TOT/SRF= 1.29335 -0.02663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74672 0.00000 0.00000 -0.74672 0.00000 0.00000 0.00000 -0.74672 0.00000 0.00000 -0.74672 0.00000 0.00000 0.00000 1.49343 0.00000 0.00000 1.49343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.53992 *10**21 V / m**2 V20 TOT/SRF= 0.46759 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26996 0.00000 0.00000 -0.26996 0.00000 0.00000 0.00000 -0.26996 0.00000 0.00000 -0.26996 0.00000 0.00000 0.00000 0.53992 0.00000 0.00000 0.53992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63773 *10**21 V / m**2 V20 TOT/SRF= -2.28434 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31887 0.00000 0.00000 1.31887 0.00000 0.00000 0.00000 1.31887 0.00000 0.00000 1.31887 0.00000 0.00000 0.00000 -2.63773 0.00000 0.00000 -2.63773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.902 0.000 0.000 -508.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067888E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551927E-03 :DEN : DENSITY INTEGRALS = -8590.154784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199964 -3.4199964 -3.4144036 -3.4144036 -3.4125541 :EIG00006: -3.4113368 -2.0542919 -2.0434773 -2.0434773 -2.0434148 :EIG00011: -2.0434148 -2.0430602 -2.0428607 -2.0426567 -2.0424662 :EIG00016: -2.0420308 -2.0419974 -0.7356504 -0.7295185 -0.7295185 :EIG00021: -0.3698715 -0.2422791 0.1317197 0.2493867 0.2664908 :EIG00026: 0.2664908 0.3117024 0.3430520 0.3430520 0.4180205 :EIG00031: 0.4221885 0.4641325 0.4840450 0.4840450 0.5095630 :EIG00036: 0.6196988 0.6827302 0.6827302 0.7244132 0.7260568 :EIG00041: 0.8575398 0.8819715 0.8844156 0.9358788 0.9501762 :EIG00046: 0.9501762 1.1346581 1.2025972 1.2025972 1.2270000 :EIG00051: 1.2622172 1.2622172 1.4221981 1.4221981 1.4360028 :EIG00056: 1.4367513 1.4530537 1.5245818 1.5663994 1.8144706 :EIG00061: 1.8928143 1.9161188 1.9563695 1.9563695 1.9976310 :EIG00066: 1.9976310 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298706 2.00000000 :BAN00027: 27 0.276119 0.319370 2.00000000 :BAN00028: 28 0.300519 0.350995 2.00000000 :BAN00029: 29 0.326184 0.382169 2.00000000 :BAN00030: 30 0.360555 0.420972 2.00000000 :BAN00031: 31 0.366883 0.464225 2.00000000 :BAN00032: 32 0.395103 0.473753 2.00000000 :BAN00033: 33 0.410944 0.493230 1.95001982 :BAN00034: 34 0.429295 0.503761 1.81227527 :BAN00035: 35 0.446015 0.571282 0.17842159 :BAN00036: 36 0.446692 0.629167 0.05928332 :BAN00037: 37 0.533206 0.682873 0.00000000 :BAN00038: 38 0.534577 0.714955 0.00000000 :BAN00039: 39 0.673594 0.815707 0.00000000 :BAN00040: 40 0.726057 0.865031 0.00000000 :BAN00041: 41 0.808630 0.942192 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2791 1.1732 2.4793 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.482095 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504417 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580154 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000010 :SUM : SUM OF EIGENVALUES = -83.183814663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314243343 Ry :2S 001: 2S -59.239670567 Ry :2PP001: 2P* -50.941753226 Ry :2P 001: 2P -50.024341665 Ry :3S 001: 3S -5.908963998 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.011 0.000 0.000 393.011 :1S 002: 1S -860.146601202 Ry :2S 002: 2S -108.279304077 Ry :2PP002: 2P* -96.635810445 Ry :2P 002: 2P -93.948532638 Ry :3S 002: 3S -13.036859481 Ry :3PP002: 3P* -9.125844043 Ry :3P 002: 3P -8.756813752 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955142339 Ry :2S 003: 2S -157.564201832 Ry :2PP003: 2P* -143.302649748 Ry :2P 003: 2P -138.274605482 Ry :3S 003: 3S -23.562402156 Ry :3PP003: 3P* -18.383616216 Ry :3P 003: 3P -17.612827930 Ry :3DD003: 3D* -8.525879143 Ry :3D 003: 3D -8.391374978 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941703 0.000000 14883.094917 14889.036619 :RTO002: 2 39.204851 0.000000 34991.542818 35030.747668 :RTO003: 3 135.883032 0.000000 59854.076845 59989.959877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777218 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140877 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99651 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0004078 for atom 1 spin 1) 0.0002530 :BIG check (qbig,qrms,qtot) 0.136D-03 0.202D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06954 DISTAN 0.0001023 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001464 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 1.0076 Expected 0.0386 Next 0.0168 All 1.0050 :INFO : Bounds 0.542D-01 0.200D+00 0.595D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.423 RED 1.008 PRED 0.039 NEXT 0.017 :INFO : DMIXM and Projections 0.542D-01 0.168D-01 :DIRP : |BROYD|= 0.319D-04 |PRATT|= 0.963D-04 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.804D-04 |PRATT|= 0.375D-03 ANGLE= 102.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783041 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.891 0.000 0.000 -115.891 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.891 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.891000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49358 *10**21 V / m**2 V20 TOT/SRF= 1.29348 -0.02663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74679 0.00000 0.00000 -0.74679 0.00000 0.00000 0.00000 -0.74679 0.00000 0.00000 -0.74679 0.00000 0.00000 0.00000 1.49358 0.00000 0.00000 1.49358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.54011 *10**21 V / m**2 V20 TOT/SRF= 0.46775 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27005 0.00000 0.00000 -0.27005 0.00000 0.00000 0.00000 -0.27005 0.00000 0.00000 -0.27005 0.00000 0.00000 0.00000 0.54011 0.00000 0.00000 0.54011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63754 *10**21 V / m**2 V20 TOT/SRF= -2.28418 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31877 0.00000 0.00000 1.31877 0.00000 0.00000 0.00000 1.31877 0.00000 0.00000 1.31877 0.00000 0.00000 0.00000 -2.63754 0.00000 0.00000 -2.63754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.962 0.000 0.000 -508.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551359E-03 :DEN : DENSITY INTEGRALS = -8590.154578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199950 -3.4199950 -3.4144022 -3.4144022 -3.4125540 :EIG00006: -3.4113367 -2.0542892 -2.0434837 -2.0434837 -2.0434211 :EIG00011: -2.0434211 -2.0430665 -2.0428670 -2.0426630 -2.0424726 :EIG00016: -2.0420372 -2.0420037 -0.7356482 -0.7295160 -0.7295160 :EIG00021: -0.3698730 -0.2422808 0.1317194 0.2493869 0.2664905 :EIG00026: 0.2664905 0.3117034 0.3430513 0.3430513 0.4180208 :EIG00031: 0.4221887 0.4641337 0.4840452 0.4840452 0.5095644 :EIG00036: 0.6196998 0.6827299 0.6827299 0.7244128 0.7260560 :EIG00041: 0.8575399 0.8819724 0.8844154 0.9358805 0.9501773 :EIG00046: 0.9501773 1.1346582 1.2025969 1.2025969 1.2269999 :EIG00051: 1.2622170 1.2622170 1.4221985 1.4221985 1.4360024 :EIG00056: 1.4367514 1.4530532 1.5245821 1.5663992 1.8144707 :EIG00061: 1.8928145 1.9161201 1.9563698 1.9563698 1.9976312 :EIG00066: 1.9976312 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319369 2.00000000 :BAN00028: 28 0.300518 0.350995 2.00000000 :BAN00029: 29 0.326183 0.382169 2.00000000 :BAN00030: 30 0.360555 0.420972 2.00000000 :BAN00031: 31 0.366883 0.464226 2.00000000 :BAN00032: 32 0.395103 0.473754 2.00000000 :BAN00033: 33 0.410944 0.493230 1.95001890 :BAN00034: 34 0.429295 0.503761 1.81227711 :BAN00035: 35 0.446015 0.571282 0.17841995 :BAN00036: 36 0.446692 0.629168 0.05928403 :BAN00037: 37 0.533206 0.682872 0.00000000 :BAN00038: 38 0.534578 0.714955 0.00000000 :BAN00039: 39 0.673594 0.815707 0.00000000 :BAN00040: 40 0.726056 0.865032 0.00000000 :BAN00041: 41 0.808630 0.942193 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2791 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.481691 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504352 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580155 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999997 :SUM : SUM OF EIGENVALUES = -83.183922622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314243265 Ry :2S 001: 2S -59.239669765 Ry :2PP001: 2P* -50.941752520 Ry :2P 001: 2P -50.024340951 Ry :3S 001: 3S -5.908963001 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.050 0.000 0.000 393.050 :1S 002: 1S -860.146612403 Ry :2S 002: 2S -108.279314008 Ry :2PP002: 2P* -96.635820609 Ry :2P 002: 2P -93.948542770 Ry :3S 002: 3S -13.036866182 Ry :3PP002: 3P* -9.125850699 Ry :3P 002: 3P -8.756820340 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955131831 Ry :2S 003: 2S -157.564192906 Ry :2PP003: 2P* -143.302640514 Ry :2P 003: 2P -138.274596301 Ry :3S 003: 3S -23.562396692 Ry :3PP003: 3P* -18.383610709 Ry :3P 003: 3P -17.612822502 Ry :3DD003: 3D* -8.525873559 Ry :3D 003: 3D -8.391369423 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941700 0.000000 14883.094932 14889.036632 :RTO002: 2 39.204933 0.000000 34991.542886 35030.747819 :RTO003: 3 135.882975 0.000000 59854.076681 59989.959656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99649 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783041 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004185 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0004185 for atom 1 spin 1) 0.0002611 :BIG check (qbig,qrms,qtot) 0.140D-03 0.209D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06958 DISTAN 0.0001030 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001484 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 1.0099 Expected 0.0168 Next 0.0162 All 1.0134 :INFO : Bounds 0.535D-01 0.200D+00 0.617D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.378 RED 1.010 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.535D-01 0.162D-01 :DIRP : |BROYD|= 0.263D-05 |PRATT|= 0.944D-04 ANGLE= 60.8 DEGREES :DIRB : |BROYD|= 0.446D-05 |PRATT|= 0.375D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783040 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.912 0.000 0.000 -115.912 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.912 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49359 *10**21 V / m**2 V20 TOT/SRF= 1.29349 -0.02663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74679 0.00000 0.00000 -0.74679 0.00000 0.00000 0.00000 -0.74679 0.00000 0.00000 -0.74679 0.00000 0.00000 0.00000 1.49359 0.00000 0.00000 1.49359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.54007 *10**21 V / m**2 V20 TOT/SRF= 0.46771 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27003 0.00000 0.00000 -0.27003 0.00000 0.00000 0.00000 -0.27003 0.00000 0.00000 -0.27003 0.00000 0.00000 0.00000 0.54007 0.00000 0.00000 0.54007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63753 *10**21 V / m**2 V20 TOT/SRF= -2.28417 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31877 0.00000 0.00000 1.31877 0.00000 0.00000 0.00000 1.31877 0.00000 0.00000 1.31877 0.00000 0.00000 0.00000 -2.63753 0.00000 0.00000 -2.63753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.962 0.000 0.000 -508.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112529E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112529E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067920E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067920E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551397E-03 :DEN : DENSITY INTEGRALS = -8590.154578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199951 -3.4199951 -3.4144023 -3.4144023 -3.4125540 :EIG00006: -3.4113367 -2.0542895 -2.0434835 -2.0434835 -2.0434209 :EIG00011: -2.0434209 -2.0430663 -2.0428668 -2.0426628 -2.0424724 :EIG00016: -2.0420370 -2.0420035 -0.7356485 -0.7295162 -0.7295162 :EIG00021: -0.3698729 -0.2422807 0.1317195 0.2493869 0.2664905 :EIG00026: 0.2664905 0.3117033 0.3430513 0.3430513 0.4180208 :EIG00031: 0.4221887 0.4641337 0.4840452 0.4840452 0.5095643 :EIG00036: 0.6196997 0.6827299 0.6827299 0.7244128 0.7260561 :EIG00041: 0.8575399 0.8819724 0.8844154 0.9358805 0.9501772 :EIG00046: 0.9501772 1.1346583 1.2025969 1.2025969 1.2269999 :EIG00051: 1.2622171 1.2622171 1.4221985 1.4221985 1.4360024 :EIG00056: 1.4367514 1.4530532 1.5245821 1.5663993 1.8144706 :EIG00061: 1.8928145 1.9161201 1.9563698 1.9563698 1.9976312 :EIG00066: 1.9976312 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319369 2.00000000 :BAN00028: 28 0.300518 0.350995 2.00000000 :BAN00029: 29 0.326184 0.382169 2.00000000 :BAN00030: 30 0.360555 0.420972 2.00000000 :BAN00031: 31 0.366883 0.464226 2.00000000 :BAN00032: 32 0.395103 0.473754 2.00000000 :BAN00033: 33 0.410944 0.493230 1.95001899 :BAN00034: 34 0.429295 0.503761 1.81227699 :BAN00035: 35 0.446015 0.571282 0.17842003 :BAN00036: 36 0.446692 0.629168 0.05928400 :BAN00037: 37 0.533206 0.682872 0.00000000 :BAN00038: 38 0.534578 0.714955 0.00000000 :BAN00039: 39 0.673594 0.815707 0.00000000 :BAN00040: 40 0.726056 0.865032 0.00000000 :BAN00041: 41 0.808630 0.942193 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2791 1.1732 2.4793 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.481709 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504342 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000017 :SUM : SUM OF EIGENVALUES = -83.183910348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314243343 Ry :2S 001: 2S -59.239669824 Ry :2PP001: 2P* -50.941752582 Ry :2P 001: 2P -50.024341012 Ry :3S 001: 3S -5.908963037 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.050 0.000 0.000 393.050 :1S 002: 1S -860.146612093 Ry :2S 002: 2S -108.279313724 Ry :2PP002: 2P* -96.635820320 Ry :2P 002: 2P -93.948542483 Ry :3S 002: 3S -13.036865960 Ry :3PP002: 3P* -9.125850478 Ry :3P 002: 3P -8.756820121 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955132199 Ry :2S 003: 2S -157.564193277 Ry :2PP003: 2P* -143.302640883 Ry :2P 003: 2P -138.274596670 Ry :3S 003: 3S -23.562397065 Ry :3PP003: 3P* -18.383611081 Ry :3P 003: 3P -17.612822873 Ry :3DD003: 3D* -8.525873928 Ry :3D 003: 3D -8.391369792 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941701 0.000000 14883.094977 14889.036678 :RTO002: 2 39.204932 0.000000 34991.542904 35030.747836 :RTO003: 3 135.882982 0.000000 59854.076686 59989.959669 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140964 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99651 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783040 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DIS : CHARGE DISTANCE ( 0.0004127 for atom 1 spin 1) 0.0002589 :BIG check (qbig,qrms,qtot) 0.138D-03 0.206D-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 13.06958 DISTAN 0.0001027 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001477 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 0.9961 Expected 0.0162 Next 0.0168 All 0.9952 :INFO : Bounds 0.538D-01 0.200D+00 0.596D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 3.334 RED 0.996 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.538D-01 0.168D-01 :DIRP : |BROYD|= 0.198D-05 |PRATT|= 0.933D-04 ANGLE= 86.2 DEGREES :DIRB : |BROYD|= 0.459D-05 |PRATT|= 0.374D-03 ANGLE= 88.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919361 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.912 0.000 0.000 -115.912 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.912 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49356 *10**21 V / m**2 V20 TOT/SRF= 1.29346 -0.02664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74678 0.00000 0.00000 -0.74678 0.00000 0.00000 0.00000 -0.74678 0.00000 0.00000 -0.74678 0.00000 0.00000 0.00000 1.49356 0.00000 0.00000 1.49356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.54006 *10**21 V / m**2 V20 TOT/SRF= 0.46771 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27003 0.00000 0.00000 -0.27003 0.00000 0.00000 0.00000 -0.27003 0.00000 0.00000 -0.27003 0.00000 0.00000 0.00000 0.54006 0.00000 0.00000 0.54006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63752 *10**21 V / m**2 V20 TOT/SRF= -2.28416 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31876 0.00000 0.00000 1.31876 0.00000 0.00000 0.00000 1.31876 0.00000 0.00000 1.31876 0.00000 0.00000 0.00000 -2.63752 0.00000 0.00000 -2.63752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.959 0.000 0.000 -508.959 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112530E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112530E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551387E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551387E-03 :DEN : DENSITY INTEGRALS = -8590.154604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199948 -3.4199948 -3.4144020 -3.4144020 -3.4125537 :EIG00006: -3.4113363 -2.0542894 -2.0434834 -2.0434834 -2.0434209 :EIG00011: -2.0434209 -2.0430662 -2.0428667 -2.0426627 -2.0424723 :EIG00016: -2.0420369 -2.0420035 -0.7356484 -0.7295162 -0.7295162 :EIG00021: -0.3698729 -0.2422808 0.1317194 0.2493870 0.2664906 :EIG00026: 0.2664906 0.3117035 0.3430514 0.3430514 0.4180210 :EIG00031: 0.4221890 0.4641339 0.4840454 0.4840454 0.5095645 :EIG00036: 0.6196997 0.6827300 0.6827300 0.7244128 0.7260561 :EIG00041: 0.8575399 0.8819724 0.8844155 0.9358804 0.9501772 :EIG00046: 0.9501772 1.1346583 1.2025969 1.2025969 1.2269999 :EIG00051: 1.2622170 1.2622170 1.4221985 1.4221985 1.4360024 :EIG00056: 1.4367514 1.4530532 1.5245821 1.5663993 1.8144707 :EIG00061: 1.8928145 1.9161201 1.9563698 1.9563698 1.9976312 :EIG00066: 1.9976312 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319369 2.00000000 :BAN00028: 28 0.300519 0.350995 2.00000000 :BAN00029: 29 0.326184 0.382170 2.00000000 :BAN00030: 30 0.360555 0.420972 2.00000000 :BAN00031: 31 0.366883 0.464226 2.00000000 :BAN00032: 32 0.395103 0.473754 2.00000000 :BAN00033: 33 0.410944 0.493230 1.95001880 :BAN00034: 34 0.429295 0.503761 1.81227689 :BAN00035: 35 0.446015 0.571282 0.17842006 :BAN00036: 36 0.446693 0.629168 0.05928424 :BAN00037: 37 0.533207 0.682873 0.00000000 :BAN00038: 38 0.534578 0.714955 0.00000000 :BAN00039: 39 0.673594 0.815707 0.00000000 :BAN00040: 40 0.726056 0.865032 0.00000000 :BAN00041: 41 0.808630 0.942193 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078599 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2791 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.481734 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504348 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580155 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183911621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314242809 Ry :2S 001: 2S -59.239669336 Ry :2PP001: 2P* -50.941752085 Ry :2P 001: 2P -50.024340515 Ry :3S 001: 3S -5.908962740 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.048 0.000 0.000 393.048 :1S 002: 1S -860.146611865 Ry :2S 002: 2S -108.279313535 Ry :2PP002: 2P* -96.635820123 Ry :2P 002: 2P -93.948542287 Ry :3S 002: 3S -13.036865882 Ry :3PP002: 3P* -9.125850402 Ry :3P 002: 3P -8.756820047 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955132245 Ry :2S 003: 2S -157.564193277 Ry :2PP003: 2P* -143.302640894 Ry :2P 003: 2P -138.274596678 Ry :3S 003: 3S -23.562396948 Ry :3PP003: 3P* -18.383610967 Ry :3P 003: 3P -17.612822756 Ry :3DD003: 3D* -8.525873820 Ry :3D 003: 3D -8.391369682 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941700 0.000000 14883.094991 14889.036691 :RTO002: 2 39.204930 0.000000 34991.542910 35030.747840 :RTO003: 3 135.882979 0.000000 59854.076694 59989.959673 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140964 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001999 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000694 :DIS : CHARGE DISTANCE ( 0.0004194 for atom 1 spin 1) 0.0002616 :BIG check (qbig,qrms,qtot) 0.140D-03 0.209D-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 13.06958 DISTAN 0.0001029 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001485 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0036 Expected 0.0168 Next 0.0178 All 1.0052 :INFO : Bounds 0.535D-01 0.200D+00 0.563D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 3.291 RED 1.004 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.535D-01 0.178D-01 :DIRP : |BROYD|= 0.115D-04 |PRATT|= 0.918D-04 ANGLE= 129.1 DEGREES :DIRB : |BROYD|= 0.323D-04 |PRATT|= 0.374D-03 ANGLE= 114.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.911 0.000 0.000 -115.911 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.911 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.911000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46583E+00 :EFG001: EFG = 1.49361 *10**21 V / m**2 V20 TOT/SRF= 1.29350 -0.02663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74680 0.00000 0.00000 -0.74680 0.00000 0.00000 0.00000 -0.74680 0.00000 0.00000 -0.74680 0.00000 0.00000 0.00000 1.49361 0.00000 0.00000 1.49361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.54021 *10**21 V / m**2 V20 TOT/SRF= 0.46784 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27011 0.00000 0.00000 -0.27011 0.00000 0.00000 0.00000 -0.27011 0.00000 0.00000 -0.27011 0.00000 0.00000 0.00000 0.54021 0.00000 0.00000 0.54021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28065E+00 :EFG003: EFG = -2.63758 *10**21 V / m**2 V20 TOT/SRF= -2.28421 -0.04161 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31879 0.00000 0.00000 1.31879 0.00000 0.00000 0.00000 1.31879 0.00000 0.00000 1.31879 0.00000 0.00000 0.00000 -2.63758 0.00000 0.00000 -2.63758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.956 0.000 0.000 -508.956 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4112555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4067960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551291E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9551291E-03 :DEN : DENSITY INTEGRALS = -8590.154592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37725 -0.37725 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07120 -0.37725 -0.69395 v5,v5c,v5x -1.07120 -0.37725 -0.69395 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76370 v5,v5c,v5x -1.78133 -1.01763 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4199947 -3.4199947 -3.4144019 -3.4144019 -3.4125539 :EIG00006: -3.4113366 -2.0542889 -2.0434840 -2.0434840 -2.0434214 :EIG00011: -2.0434214 -2.0430668 -2.0428673 -2.0426633 -2.0424729 :EIG00016: -2.0420375 -2.0420040 -0.7356479 -0.7295157 -0.7295157 :EIG00021: -0.3698731 -0.2422809 0.1317193 0.2493871 0.2664906 :EIG00026: 0.2664906 0.3117037 0.3430513 0.3430513 0.4180208 :EIG00031: 0.4221888 0.4641341 0.4840453 0.4840453 0.5095647 :EIG00036: 0.6196996 0.6827298 0.6827298 0.7244128 0.7260559 :EIG00041: 0.8575400 0.8819725 0.8844154 0.9358806 0.9501775 :EIG00046: 0.9501775 1.1346582 1.2025968 1.2025968 1.2269997 :EIG00051: 1.2622170 1.2622170 1.4221985 1.4221985 1.4360023 :EIG00056: 1.4367514 1.4530533 1.5245820 1.5663993 1.8144708 :EIG00061: 1.8928147 1.9161201 1.9563699 1.9563699 1.9976313 :EIG00066: 1.9976313 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262920 0.298705 2.00000000 :BAN00027: 27 0.276119 0.319369 2.00000000 :BAN00028: 28 0.300519 0.350995 2.00000000 :BAN00029: 29 0.326183 0.382170 2.00000000 :BAN00030: 30 0.360555 0.420972 2.00000000 :BAN00031: 31 0.366883 0.464226 2.00000000 :BAN00032: 32 0.395103 0.473754 2.00000000 :BAN00033: 33 0.410944 0.493230 1.95001853 :BAN00034: 34 0.429295 0.503761 1.81227762 :BAN00035: 35 0.446015 0.571282 0.17841972 :BAN00036: 36 0.446692 0.629168 0.05928413 :BAN00037: 37 0.533207 0.682872 0.00000000 :BAN00038: 38 0.534578 0.714955 0.00000000 :BAN00039: 39 0.673594 0.815707 0.00000000 :BAN00040: 40 0.726056 0.865032 0.00000000 :BAN00041: 41 0.808630 0.942193 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97516 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56835 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4478 6.1986 0.0286 2.1283 4.3195 0.0000 1.2670 1.2791 1.1732 2.4792 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0758 -0.3090 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3821 0.2680 6.1227 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.481619 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595910.0215 0.0110 0.5285 1.0675 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4639 9.9590 -2.0429 0.0003 -2.0024 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5836 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.504335 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2579 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.580162 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183920421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314242846 Ry :2S 001: 2S -59.239669451 Ry :2PP001: 2P* -50.941752193 Ry :2P 001: 2P -50.024340625 Ry :3S 001: 3S -5.908962754 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.048 0.000 0.000 393.048 :1S 002: 1S -860.146612702 Ry :2S 002: 2S -108.279314288 Ry :2PP002: 2P* -96.635820891 Ry :2P 002: 2P -93.948543052 Ry :3S 002: 3S -13.036866479 Ry :3PP002: 3P* -9.125850995 Ry :3P 002: 3P -8.756820637 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955131448 Ry :2S 003: 2S -157.564192454 Ry :2PP003: 2P* -143.302640078 Ry :2P 003: 2P -138.274595862 Ry :3S 003: 3S -23.562396083 Ry :3PP003: 3P* -18.383610104 Ry :3P 003: 3P -17.612821895 Ry :3DD003: 3D* -8.525872964 Ry :3D 003: 3D -8.391368827 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941698 0.000000 14883.094844 14889.036543 :RTO002: 2 39.204938 0.000000 34991.542848 35030.747786 :RTO003: 3 135.882965 0.000000 59854.076675 59989.959641 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3660697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0777070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8140974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8467294 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002011 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000686 :DIS : CHARGE DISTANCE ( 0.0004201 for atom 1 spin 1) 0.0002622 :BIG check (qbig,qrms,qtot) 0.140D-03 0.209D-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 13.06958 DISTAN 0.0001034 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001489 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 1.0040 Expected 0.0178 Next 0.5589 All 1.0030 :INFO : Bounds 0.533D-01 0.200D+00 0.179D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 1.004 PRED 0.018 NEXT 0.559 :INFO : DMIXM and Projections 0.533D-01 0.559D+00 :DIRP : |BROYD|= 0.259D-02 |PRATT|= 0.100D-03 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.383D-02 |PRATT|= 0.376D-03 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782113 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465844 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919370 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.908 0.000 0.000 -115.908 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.908 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.908000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46578E+00 :EFG001: EFG = 1.48514 *10**21 V / m**2 V20 TOT/SRF= 1.28617 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74257 0.00000 0.00000 -0.74257 0.00000 0.00000 0.00000 -0.74257 0.00000 0.00000 -0.74257 0.00000 0.00000 0.00000 1.48514 0.00000 0.00000 1.48514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50925 *10**21 V / m**2 V20 TOT/SRF= 0.44103 -0.00540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25463 0.00000 0.00000 -0.25463 0.00000 0.00000 0.00000 -0.25463 0.00000 0.00000 -0.25463 0.00000 0.00000 0.00000 0.50925 0.00000 0.00000 0.50925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28067E+00 :EFG003: EFG = -2.62691 *10**21 V / m**2 V20 TOT/SRF= -2.27497 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31346 0.00000 0.00000 1.31346 0.00000 0.00000 0.00000 1.31346 0.00000 0.00000 1.31346 0.00000 0.00000 0.00000 -2.62691 0.00000 0.00000 -2.62691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.998 0.000 0.000 -509.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9577540E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9577540E-03 :DEN : DENSITY INTEGRALS = -8590.155912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37719 -0.37719 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07110 -0.37719 -0.69392 v5,v5c,v5x -1.07110 -0.37719 -0.69392 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200432 -3.4200432 -3.4144502 -3.4144502 -3.4125284 :EIG00006: -3.4113110 -2.0543240 -2.0434227 -2.0434227 -2.0433601 :EIG00011: -2.0433601 -2.0430129 -2.0428134 -2.0425988 -2.0424083 :EIG00016: -2.0419843 -2.0419508 -0.7356837 -0.7295354 -0.7295354 :EIG00021: -0.3698657 -0.2422633 0.1317317 0.2493466 0.2664874 :EIG00026: 0.2664874 0.3116374 0.3430494 0.3430494 0.4180407 :EIG00031: 0.4222001 0.4640696 0.4840358 0.4840358 0.5095053 :EIG00036: 0.6197435 0.6827573 0.6827573 0.7244213 0.7260716 :EIG00041: 0.8575160 0.8819815 0.8844184 0.9358954 0.9501609 :EIG00046: 0.9501609 1.1346769 1.2025966 1.2025966 1.2270374 :EIG00051: 1.2622242 1.2622242 1.4222102 1.4222102 1.4360175 :EIG00056: 1.4367560 1.4530435 1.5245959 1.5663852 1.8144662 :EIG00061: 1.8927914 1.9161480 1.9563625 1.9563625 1.9976202 :EIG00066: 1.9976202 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262917 0.298710 2.00000000 :BAN00027: 27 0.276120 0.319369 2.00000000 :BAN00028: 28 0.300506 0.350957 2.00000000 :BAN00029: 29 0.326178 0.382124 2.00000000 :BAN00030: 30 0.360538 0.420978 2.00000000 :BAN00031: 31 0.366867 0.464162 2.00000000 :BAN00032: 32 0.395092 0.473765 2.00000000 :BAN00033: 33 0.410937 0.493221 1.95009905 :BAN00034: 34 0.429296 0.503786 1.81214518 :BAN00035: 35 0.445987 0.571289 0.17845874 :BAN00036: 36 0.446680 0.629209 0.05929703 :BAN00037: 37 0.533179 0.682899 0.00000000 :BAN00038: 38 0.534551 0.714961 0.00000000 :BAN00039: 39 0.673604 0.815705 0.00000000 :BAN00040: 40 0.726072 0.865050 0.00000000 :BAN00041: 41 0.808646 0.942198 0.00000000 Energy to separate low and high energystates: 0.08173 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97515 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56833 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.078933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4479 6.1988 0.0286 2.1283 4.3196 0.0000 1.2669 1.2795 1.1733 2.4791 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2325 0.3822 0.2679 6.1230 0.4010 0.0221 0.3154 :VZZ001: EFG INSIDE SPHERE 1 = 1.504549 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595810.0215 0.0110 0.5284 1.0674 0.0000 2.0056 2.0059 2.0044 4.0057 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2777 1.5834 0.2692 0.0625 0.3833 0.0106 0.4029 :VZZ002: EFG INSIDE SPHERE 2 = 0.507311 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846863 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0014 5.6167 0.2183 0.0095 1.8745 3.7422 0.0000 0.0400 0.0484 0.0281 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0469 0.2578 0.1084 0.2717 0.2123 0.3381 0.0089 0.3358 :VZZ003: EFG INSIDE SPHERE 3 = -2.579708 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.183518215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.553486293 = 26.2205043856 sum_i Sigma_oo(i)*n(i)/2= 82.2119815593 *n/2= 82.24429694 :EORB -0.689536507388 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314224043 Ry :2S 001: 2S -59.239649938 Ry :2PP001: 2P* -50.941731992 Ry :2P 001: 2P -50.024320461 Ry :3S 001: 3S -5.908984074 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.479 0.000 0.000 393.479 :1S 002: 1S -860.146533962 Ry :2S 002: 2S -108.279242049 Ry :2PP002: 2P* -96.635747402 Ry :2P 002: 2P -93.948469757 Ry :3S 002: 3S -13.036805571 Ry :3PP002: 3P* -9.125790410 Ry :3P 002: 3P -8.756760221 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955196163 Ry :2S 003: 2S -157.564262122 Ry :2PP003: 2P* -143.302708770 Ry :2P 003: 2P -138.274664737 Ry :3S 003: 3S -23.562466283 Ry :3PP003: 3P* -18.383680140 Ry :3P 003: 3P -17.612891690 Ry :3DD003: 3D* -8.525942637 Ry :3D 003: 3D -8.391438426 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942109 0.000000 14883.141105 14889.083215 :RTO002: 2 39.203997 0.000000 34991.564438 35030.768435 :RTO003: 3 135.884067 0.000000 59854.082729 59989.966796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3657634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0780424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8468085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782113 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465844 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000545 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001651 :DIS : CHARGE DISTANCE ( 0.0001890 for atom 1 spin 1) 0.0001304 :BIG check (qbig,qrms,qtot) 0.630D-04 0.102D-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 13.06700 DISTAN 0.0001223 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0000777 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9141 Expected 0.5589 Next 0.8908 All 0.5861 :INFO : Bounds 0.910D-01 0.200D+00 0.112D+00 0.910D-01 :DIRM : MEMORY 8/8 RESCALE 3.369 RED 0.914 PRED 0.559 NEXT 0.891 :INFO : DMIXM and Projections 0.910D-01 0.891D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.190D-03 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.566D-03 |PRATT|= 0.375D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691777 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139153 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.919462 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.519 0.000 0.000 -116.519 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.519 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.519000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.48096 *10**21 V / m**2 V20 TOT/SRF= 1.28254 -0.02692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74048 0.00000 0.00000 -0.74048 0.00000 0.00000 0.00000 -0.74048 0.00000 0.00000 -0.74048 0.00000 0.00000 0.00000 1.48096 0.00000 0.00000 1.48096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50546 *10**21 V / m**2 V20 TOT/SRF= 0.43774 -0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25273 0.00000 0.00000 -0.25273 0.00000 0.00000 0.00000 -0.25273 0.00000 0.00000 -0.25273 0.00000 0.00000 0.00000 0.50546 0.00000 0.00000 0.50546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28067E+00 :EFG003: EFG = -2.62697 *10**21 V / m**2 V20 TOT/SRF= -2.27502 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31348 0.00000 0.00000 1.31348 0.00000 0.00000 0.00000 1.31348 0.00000 0.00000 1.31348 0.00000 0.00000 0.00000 -2.62697 0.00000 0.00000 -2.62697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.922 0.000 0.000 -509.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9574645E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9574645E-03 :DEN : DENSITY INTEGRALS = -8590.155201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37718 -0.37718 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07110 -0.37718 -0.69392 v5,v5c,v5x -1.07110 -0.37718 -0.69392 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200782 -3.4200782 -3.4144854 -3.4144854 -3.4125403 :EIG00006: -3.4113229 -2.0543143 -2.0434166 -2.0434166 -2.0433541 :EIG00011: -2.0433541 -2.0430068 -2.0428073 -2.0425928 -2.0424023 :EIG00016: -2.0419782 -2.0419447 -0.7356758 -0.7295257 -0.7295257 :EIG00021: -0.3698685 -0.2422647 0.1317275 0.2493268 0.2664763 :EIG00026: 0.2664763 0.3116069 0.3430412 0.3430412 0.4180313 :EIG00031: 0.4221879 0.4640343 0.4840217 0.4840217 0.5094702 :EIG00036: 0.6197491 0.6827518 0.6827518 0.7244207 0.7260647 :EIG00041: 0.8575024 0.8819838 0.8844128 0.9359038 0.9501622 :EIG00046: 0.9501622 1.1346787 1.2025932 1.2025932 1.2270364 :EIG00051: 1.2622224 1.2622224 1.4222078 1.4222078 1.4360182 :EIG00056: 1.4367530 1.4530405 1.5245933 1.5663758 1.8144646 :EIG00061: 1.8927866 1.9161535 1.9563606 1.9563606 1.9976182 :EIG00066: 1.9976182 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262906 0.298703 2.00000000 :BAN00027: 27 0.276111 0.319362 2.00000000 :BAN00028: 28 0.300493 0.350937 2.00000000 :BAN00029: 29 0.326168 0.382098 2.00000000 :BAN00030: 30 0.360522 0.420965 2.00000000 :BAN00031: 31 0.366852 0.464126 2.00000000 :BAN00032: 32 0.395075 0.473758 2.00000000 :BAN00033: 33 0.410920 0.493206 1.95012077 :BAN00034: 34 0.429281 0.503778 1.81211548 :BAN00035: 35 0.445967 0.571278 0.17846961 :BAN00036: 36 0.446661 0.629214 0.05929413 :BAN00037: 37 0.533155 0.682894 0.00000000 :BAN00038: 38 0.534528 0.714951 0.00000000 :BAN00039: 39 0.673595 0.815703 0.00000000 :BAN00040: 40 0.726065 0.865048 0.00000000 :BAN00041: 41 0.808644 0.942200 0.00000000 Energy to separate low and high energystates: 0.08173 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97514 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2003 0.0286 2.1283 4.3195 0.0000 1.2685 1.2788 1.1740 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1244 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.469997 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5281 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5829 0.2691 0.0626 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.537007 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846536 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.589280 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186007321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314262168 Ry :2S 001: 2S -59.239687189 Ry :2PP001: 2P* -50.941769494 Ry :2P 001: 2P -50.024357941 Ry :3S 001: 3S -5.909012259 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.379 0.000 0.000 393.379 :1S 002: 1S -860.146523914 Ry :2S 002: 2S -108.279233405 Ry :2PP002: 2P* -96.635738559 Ry :2P 002: 2P -93.948460938 Ry :3S 002: 3S -13.036799169 Ry :3PP002: 3P* -9.125784039 Ry :3P 002: 3P -8.756753907 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955183660 Ry :2S 003: 2S -157.564249560 Ry :2PP003: 2P* -143.302696201 Ry :2P 003: 2P -138.274652167 Ry :3S 003: 3S -23.562454795 Ry :3PP003: 3P* -18.383668640 Ry :3P 003: 3P -17.612880226 Ry :3DD003: 3D* -8.525931087 Ry :3D 003: 3D -8.391426887 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942104 0.000000 14883.136915 14889.079020 :RTO002: 2 39.200710 0.000000 34991.562314 35030.763023 :RTO003: 3 135.880400 0.000000 59854.082136 59989.962536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3646220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0793164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464820 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691777 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139153 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001536 :DIS : CHARGE DISTANCE ( 0.0007797 for atom 1 spin 1) 0.0005292 :BIG check (qbig,qrms,qtot) 0.260D-03 0.409D-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 13.06717 DISTAN 0.0001680 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002013 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 2.0736 Expected 0.8908 Next 0.3965 All 2.3421 :INFO : Bounds 0.455D-01 0.200D+00 0.252D+00 0.455D-01 :DIRM : MEMORY 8/8 RESCALE 3.340 RED 2.074 PRED 0.891 NEXT 0.396 :INFO : DMIXM and Projections 0.455D-01 0.396D+00 :DIRP : |BROYD|= 0.683D-04 |PRATT|= 0.129D-03 ANGLE= 111.7 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.438D-03 ANGLE= 96.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139045 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916779 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.543 0.000 0.000 -116.543 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.543 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.543000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.48277 *10**21 V / m**2 V20 TOT/SRF= 1.28412 -0.02692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.74139 0.00000 0.00000 -0.74139 0.00000 0.00000 0.00000 -0.74139 0.00000 0.00000 -0.74139 0.00000 0.00000 0.00000 1.48277 0.00000 0.00000 1.48277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50578 *10**21 V / m**2 V20 TOT/SRF= 0.43802 -0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25289 0.00000 0.00000 -0.25289 0.00000 0.00000 0.00000 -0.25289 0.00000 0.00000 -0.25289 0.00000 0.00000 0.00000 0.50578 0.00000 0.00000 0.50578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28067E+00 :EFG003: EFG = -2.62625 *10**21 V / m**2 V20 TOT/SRF= -2.27440 -0.04151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31312 0.00000 0.00000 1.31312 0.00000 0.00000 0.00000 1.31312 0.00000 0.00000 1.31312 0.00000 0.00000 0.00000 -2.62625 0.00000 0.00000 -2.62625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.088 0.000 0.000 -510.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9575115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9575115E-03 :DEN : DENSITY INTEGRALS = -8590.155420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37718 -0.37718 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07110 -0.37718 -0.69392 v5,v5c,v5x -1.07110 -0.37718 -0.69392 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200588 -3.4200588 -3.4144659 -3.4144659 -3.4125284 :EIG00006: -3.4113110 -2.0543232 -2.0434224 -2.0434224 -2.0433598 :EIG00011: -2.0433598 -2.0430126 -2.0428131 -2.0425985 -2.0424080 :EIG00016: -2.0419840 -2.0419506 -0.7356835 -0.7295334 -0.7295334 :EIG00021: -0.3698676 -0.2422644 0.1317300 0.2493360 0.2664839 :EIG00026: 0.2664839 0.3116220 0.3430463 0.3430463 0.4180399 :EIG00031: 0.4221984 0.4640524 0.4840310 0.4840310 0.5094888 :EIG00036: 0.6197474 0.6827571 0.6827571 0.7244206 0.7260686 :EIG00041: 0.8575091 0.8819822 0.8844173 0.9358998 0.9501603 :EIG00046: 0.9501603 1.1346794 1.2025947 1.2025947 1.2270382 :EIG00051: 1.2622235 1.2622235 1.4222105 1.4222105 1.4360188 :EIG00056: 1.4367544 1.4530405 1.5245956 1.5663807 1.8144655 :EIG00061: 1.8927877 1.9161507 1.9563610 1.9563610 1.9976188 :EIG00066: 1.9976188 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262913 0.298707 2.00000000 :BAN00027: 27 0.276117 0.319366 2.00000000 :BAN00028: 28 0.300500 0.350948 2.00000000 :BAN00029: 29 0.326174 0.382112 2.00000000 :BAN00030: 30 0.360532 0.420976 2.00000000 :BAN00031: 31 0.366862 0.464144 2.00000000 :BAN00032: 32 0.395086 0.473762 2.00000000 :BAN00033: 33 0.410932 0.493216 1.95011088 :BAN00034: 34 0.429292 0.503785 1.81212272 :BAN00035: 35 0.445978 0.571285 0.17846606 :BAN00036: 36 0.446674 0.629213 0.05930033 :BAN00037: 37 0.533169 0.682899 0.00000000 :BAN00038: 38 0.534541 0.714956 0.00000000 :BAN00039: 39 0.673601 0.815704 0.00000000 :BAN00040: 40 0.726069 0.865050 0.00000000 :BAN00041: 41 0.808646 0.942199 0.00000000 Energy to separate low and high energystates: 0.08173 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97515 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56814 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2002 0.0286 2.1283 4.3195 0.0000 1.2685 1.2787 1.1740 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1243 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.467796 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5281 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5830 0.2691 0.0626 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.536591 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846558 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.589350 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185768415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314238317 Ry :2S 001: 2S -59.239662981 Ry :2PP001: 2P* -50.941745232 Ry :2P 001: 2P -50.024333685 Ry :3S 001: 3S -5.908994658 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.502 0.000 0.000 393.502 :1S 002: 1S -860.146535250 Ry :2S 002: 2S -108.279243132 Ry :2PP002: 2P* -96.635748556 Ry :2P 002: 2P -93.948470901 Ry :3S 002: 3S -13.036805322 Ry :3PP002: 3P* -9.125790144 Ry :3P 002: 3P -8.756759932 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955187972 Ry :2S 003: 2S -157.564256009 Ry :2PP003: 2P* -143.302702198 Ry :2P 003: 2P -138.274658240 Ry :3S 003: 3S -23.562465705 Ry :3PP003: 3P* -18.383679467 Ry :3P 003: 3P -17.612891120 Ry :3DD003: 3D* -8.525941706 Ry :3D 003: 3D -8.391437531 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942087 0.000000 14883.138894 14889.080981 :RTO002: 2 39.200830 0.000000 34991.563348 35030.764177 :RTO003: 3 135.880660 0.000000 59854.082198 59989.962858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3647284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0792206 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465042 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139045 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8465786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001428 :DIS : CHARGE DISTANCE ( 0.0007194 for atom 1 spin 1) 0.0004883 :BIG check (qbig,qrms,qtot) 0.240D-03 0.378D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06714 DISTAN 0.0001672 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001916 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.9739 Expected 0.3965 Next 0.3487 All 0.9557 :INFO : Bounds 0.476D-01 0.200D+00 0.287D+00 0.476D-01 :DIRM : MEMORY 8/8 RESCALE 3.299 RED 0.974 PRED 0.396 NEXT 0.349 :INFO : DMIXM and Projections 0.476D-01 0.349D+00 :DIRP : |BROYD|= 0.168D-03 |PRATT|= 0.133D-03 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.437D-03 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691583 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466243 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.586 0.000 0.000 -116.586 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.586 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.47977 *10**21 V / m**2 V20 TOT/SRF= 1.28152 -0.02690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73989 0.00000 0.00000 -0.73989 0.00000 0.00000 0.00000 -0.73989 0.00000 0.00000 -0.73989 0.00000 0.00000 0.00000 1.47977 0.00000 0.00000 1.47977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25429E+00 :EFG002: EFG = 0.50720 *10**21 V / m**2 V20 TOT/SRF= 0.43925 -0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25360 0.00000 0.00000 -0.25360 0.00000 0.00000 0.00000 -0.25360 0.00000 0.00000 -0.25360 0.00000 0.00000 0.00000 0.50720 0.00000 0.00000 0.50720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28068E+00 :EFG003: EFG = -2.62803 *10**21 V / m**2 V20 TOT/SRF= -2.27594 -0.04152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31401 0.00000 0.00000 1.31401 0.00000 0.00000 0.00000 1.31401 0.00000 0.00000 1.31401 0.00000 0.00000 0.00000 -2.62803 0.00000 0.00000 -2.62803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.732 0.000 0.000 -509.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062057E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062057E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9573841E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9573841E-03 :DEN : DENSITY INTEGRALS = -8590.155057 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07109 -0.37717 -0.69392 v5,v5c,v5x -1.07109 -0.37717 -0.69392 :VZERY:v0,v0c,v0x -1.78132 -1.01763 -0.76369 v5,v5c,v5x -1.78132 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200903 -3.4200903 -3.4144976 -3.4144976 -3.4125519 :EIG00006: -3.4113346 -2.0542945 -2.0434229 -2.0434229 -2.0433604 :EIG00011: -2.0433604 -2.0430130 -2.0428135 -2.0425991 -2.0424087 :EIG00016: -2.0419842 -2.0419508 -0.7356584 -0.7295089 -0.7295089 :EIG00021: -0.3698722 -0.2422686 0.1317244 0.2493214 0.2664688 :EIG00026: 0.2664688 0.3115983 0.3430352 0.3430352 0.4180227 :EIG00031: 0.4221779 0.4640239 0.4840140 0.4840140 0.5094592 :EIG00036: 0.6197516 0.6827449 0.6827449 0.7244203 0.7260594 :EIG00041: 0.8574982 0.8819884 0.8844078 0.9359117 0.9501684 :EIG00046: 0.9501684 1.1346771 1.2025916 1.2025916 1.2270332 :EIG00051: 1.2622210 1.2622210 1.4222052 1.4222052 1.4360152 :EIG00056: 1.4367522 1.4530419 1.5245910 1.5663718 1.8144645 :EIG00061: 1.8927882 1.9161595 1.9563620 1.9563620 1.9976194 :EIG00066: 1.9976194 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262899 0.298697 2.00000000 :BAN00027: 27 0.276104 0.319357 2.00000000 :BAN00028: 28 0.300487 0.350930 2.00000000 :BAN00029: 29 0.326162 0.382089 2.00000000 :BAN00030: 30 0.360514 0.420955 2.00000000 :BAN00031: 31 0.366844 0.464116 2.00000000 :BAN00032: 32 0.395067 0.473755 2.00000000 :BAN00033: 33 0.410911 0.493198 1.95012399 :BAN00034: 34 0.429272 0.503769 1.81212049 :BAN00035: 35 0.445960 0.571271 0.17846711 :BAN00036: 36 0.446651 0.629216 0.05928841 :BAN00037: 37 0.533145 0.682887 0.00000000 :BAN00038: 38 0.534518 0.714946 0.00000000 :BAN00039: 39 0.673588 0.815705 0.00000000 :BAN00040: 40 0.726059 0.865047 0.00000000 :BAN00041: 41 0.808642 0.942203 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97513 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56812 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080264 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2003 0.0286 2.1283 4.3195 0.0000 1.2685 1.2788 1.1740 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1244 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.469952 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5281 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5829 0.2691 0.0625 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.537191 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846507 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.589271 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186322373 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314277152 Ry :2S 001: 2S -59.239703575 Ry :2PP001: 2P* -50.941785765 Ry :2P 001: 2P -50.024374223 Ry :3S 001: 3S -5.909024661 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.254 0.000 0.000 393.254 :1S 002: 1S -860.146531382 Ry :2S 002: 2S -108.279240597 Ry :2PP002: 2P* -96.635745815 Ry :2P 002: 2P -93.948468185 Ry :3S 002: 3S -13.036805502 Ry :3PP002: 3P* -9.125790355 Ry :3P 002: 3P -8.756760209 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955159237 Ry :2S 003: 2S -157.564223706 Ry :2PP003: 2P* -143.302670720 Ry :2P 003: 2P -138.274626625 Ry :3S 003: 3S -23.562425470 Ry :3PP003: 3P* -18.383639423 Ry :3P 003: 3P -17.612850998 Ry :3DD003: 3D* -8.525902212 Ry :3D 003: 3D -8.391398008 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942107 0.000000 14883.134964 14889.077071 :RTO002: 2 39.200769 0.000000 34991.561465 35030.762234 :RTO003: 3 135.879873 0.000000 59854.082015 59989.961888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3645469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0793732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464528 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691583 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466243 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008192 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004719 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001691 :DIS : CHARGE DISTANCE ( 0.0008192 for atom 1 spin 1) 0.0005502 :BIG check (qbig,qrms,qtot) 0.273D-03 0.426D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06724 DISTAN 0.0001645 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002093 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 1.0393 Expected 0.3487 Next 0.3240 All 1.0827 :INFO : Bounds 0.440D-01 0.200D+00 0.309D+00 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 3.279 RED 1.039 PRED 0.349 NEXT 0.324 :INFO : DMIXM and Projections 0.440D-01 0.324D+00 :DIRP : |BROYD|= 0.367D-04 |PRATT|= 0.120D-03 ANGLE= 135.7 DEGREES :DIRB : |BROYD|= 0.837D-04 |PRATT|= 0.437D-03 ANGLE= 120.4 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691531 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466235 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.478 0.000 0.000 -116.478 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.478 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.478000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.47981 *10**21 V / m**2 V20 TOT/SRF= 1.28156 -0.02690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73991 0.00000 0.00000 -0.73991 0.00000 0.00000 0.00000 -0.73991 0.00000 0.00000 -0.73991 0.00000 0.00000 0.00000 1.47981 0.00000 0.00000 1.47981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25430E+00 :EFG002: EFG = 0.50737 *10**21 V / m**2 V20 TOT/SRF= 0.43939 -0.00539 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25368 0.00000 0.00000 -0.25368 0.00000 0.00000 0.00000 -0.25368 0.00000 0.00000 -0.25368 0.00000 0.00000 0.00000 0.50737 0.00000 0.00000 0.50737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28068E+00 :EFG003: EFG = -2.62824 *10**21 V / m**2 V20 TOT/SRF= -2.27612 -0.04152 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31412 0.00000 0.00000 1.31412 0.00000 0.00000 0.00000 1.31412 0.00000 0.00000 1.31412 0.00000 0.00000 0.00000 -2.62824 0.00000 0.00000 -2.62824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 509.675 0.000 0.000 -509.675 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062074E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062074E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9574613E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9574613E-03 :DEN : DENSITY INTEGRALS = -8590.155213 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07109 -0.37717 -0.69392 v5,v5c,v5x -1.07109 -0.37717 -0.69392 :VZERY:v0,v0c,v0x -1.78131 -1.01763 -0.76369 v5,v5c,v5x -1.78131 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200903 -3.4200903 -3.4144975 -3.4144975 -3.4125519 :EIG00006: -3.4113345 -2.0542975 -2.0434177 -2.0434177 -2.0433552 :EIG00011: -2.0433552 -2.0430078 -2.0428083 -2.0425939 -2.0424034 :EIG00016: -2.0419790 -2.0419455 -0.7356610 -0.7295119 -0.7295119 :EIG00021: -0.3698706 -0.2422670 0.1317247 0.2493222 0.2664696 :EIG00026: 0.2664696 0.3115987 0.3430362 0.3430362 0.4180226 :EIG00031: 0.4221781 0.4640243 0.4840144 0.4840144 0.5094593 :EIG00036: 0.6197503 0.6827452 0.6827452 0.7244207 0.7260603 :EIG00041: 0.8574988 0.8819873 0.8844082 0.9359093 0.9501672 :EIG00046: 0.9501672 1.1346769 1.2025920 1.2025920 1.2270331 :EIG00051: 1.2622212 1.2622212 1.4222048 1.4222048 1.4360156 :EIG00056: 1.4367522 1.4530425 1.5245908 1.5663724 1.8144647 :EIG00061: 1.8927884 1.9161578 1.9563618 1.9563618 1.9976194 :EIG00066: 1.9976194 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262899 0.298698 2.00000000 :BAN00027: 27 0.276104 0.319358 2.00000000 :BAN00028: 28 0.300487 0.350930 2.00000000 :BAN00029: 29 0.326163 0.382089 2.00000000 :BAN00030: 30 0.360514 0.420955 2.00000000 :BAN00031: 31 0.366844 0.464116 2.00000000 :BAN00032: 32 0.395067 0.473755 2.00000000 :BAN00033: 33 0.410912 0.493199 1.95012365 :BAN00034: 34 0.429272 0.503769 1.81212038 :BAN00035: 35 0.445960 0.571271 0.17846820 :BAN00036: 36 0.446651 0.629215 0.05928778 :BAN00037: 37 0.533145 0.682887 0.00000000 :BAN00038: 38 0.534518 0.714947 0.00000000 :BAN00039: 39 0.673588 0.815704 0.00000000 :BAN00040: 40 0.726060 0.865046 0.00000000 :BAN00041: 41 0.808642 0.942202 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97513 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56812 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080265 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2003 0.0286 2.1283 4.3195 0.0000 1.2685 1.2788 1.1740 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1244 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.469985 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814178 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5281 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5829 0.2691 0.0625 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.537227 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846511 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.589306 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186221270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314277002 Ry :2S 001: 2S -59.239703896 Ry :2PP001: 2P* -50.941786030 Ry :2P 001: 2P -50.024374493 Ry :3S 001: 3S -5.909024671 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.222 0.000 0.000 393.222 :1S 002: 1S -860.146522043 Ry :2S 002: 2S -108.279232307 Ry :2PP002: 2P* -96.635737328 Ry :2P 002: 2P -93.948459724 Ry :3S 002: 3S -13.036800017 Ry :3PP002: 3P* -9.125784909 Ry :3P 002: 3P -8.756754820 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955169809 Ry :2S 003: 2S -157.564232795 Ry :2PP003: 2P* -143.302680100 Ry :2P 003: 2P -138.274635956 Ry :3S 003: 3S -23.562431241 Ry :3PP003: 3P* -18.383645236 Ry :3P 003: 3P -17.612856736 Ry :3DD003: 3D* -8.525908102 Ry :3D 003: 3D -8.391403872 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942103 0.000000 14883.135231 14889.077334 :RTO002: 2 39.200705 0.000000 34991.561537 35030.762241 :RTO003: 3 135.879937 0.000000 59854.082205 59989.962142 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3645533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0793735 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8133691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691531 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0781928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466235 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008199 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004785 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001672 :DIS : CHARGE DISTANCE ( 0.0008199 for atom 1 spin 1) 0.0005528 :BIG check (qbig,qrms,qtot) 0.273D-03 0.428D-03 0.553D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06719 DISTAN 0.0001663 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0002106 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 1.0089 Expected 0.3240 Next 0.2946 All 1.0066 :INFO : Bounds 0.437D-01 0.200D+00 0.339D+00 0.437D-01 :DIRM : MEMORY 8/8 RESCALE 3.260 RED 1.009 PRED 0.324 NEXT 0.295 :INFO : DMIXM and Projections 0.437D-01 0.295D+00 :DIRP : |BROYD|= 0.586D-03 |PRATT|= 0.120D-03 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.965D-03 |PRATT|= 0.437D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138992 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466151 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916791 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.453 0.000 0.000 -116.453 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.453 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46576E+00 :EFG001: EFG = 1.47992 *10**21 V / m**2 V20 TOT/SRF= 1.28165 -0.02692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73996 0.00000 0.00000 -0.73996 0.00000 0.00000 0.00000 -0.73996 0.00000 0.00000 -0.73996 0.00000 0.00000 0.00000 1.47992 0.00000 0.00000 1.47992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25429E+00 :EFG002: EFG = 0.50582 *10**21 V / m**2 V20 TOT/SRF= 0.43805 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25291 0.00000 0.00000 -0.25291 0.00000 0.00000 0.00000 -0.25291 0.00000 0.00000 -0.25291 0.00000 0.00000 0.00000 0.50582 0.00000 0.00000 0.50582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28069E+00 :EFG003: EFG = -2.62665 *10**21 V / m**2 V20 TOT/SRF= -2.27474 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31332 0.00000 0.00000 1.31332 0.00000 0.00000 0.00000 1.31332 0.00000 0.00000 1.31332 0.00000 0.00000 0.00000 -2.62665 0.00000 0.00000 -2.62665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.148 0.000 0.000 -510.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062059E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062059E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9563523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9563523E-03 :DEN : DENSITY INTEGRALS = -8590.153603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07110 -0.37717 -0.69393 v5,v5c,v5x -1.07110 -0.37717 -0.69393 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76369 v5,v5c,v5x -1.78133 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200882 -3.4200882 -3.4144954 -3.4144954 -3.4125480 :EIG00006: -3.4113306 -2.0542922 -2.0434527 -2.0434527 -2.0433902 :EIG00011: -2.0433902 -2.0430419 -2.0428423 -2.0426292 -2.0424387 :EIG00016: -2.0420131 -2.0419796 -0.7356573 -0.7295049 -0.7295049 :EIG00021: -0.3698796 -0.2422771 0.1317218 0.2493181 0.2664681 :EIG00026: 0.2664681 0.3115987 0.3430323 0.3430323 0.4180260 :EIG00031: 0.4221816 0.4640240 0.4840149 0.4840149 0.5094615 :EIG00036: 0.6197532 0.6827449 0.6827449 0.7244161 0.7260545 :EIG00041: 0.8574952 0.8819882 0.8844082 0.9359186 0.9501699 :EIG00046: 0.9501699 1.1346790 1.2025892 1.2025892 1.2270319 :EIG00051: 1.2622199 1.2622199 1.4222075 1.4222075 1.4360149 :EIG00056: 1.4367501 1.4530352 1.5245918 1.5663700 1.8144628 :EIG00061: 1.8927852 1.9161606 1.9563616 1.9563616 1.9976185 :EIG00066: 1.9976185 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262898 0.298695 2.00000000 :BAN00027: 27 0.276103 0.319354 2.00000000 :BAN00028: 28 0.300485 0.350930 2.00000000 :BAN00029: 29 0.326159 0.382090 2.00000000 :BAN00030: 30 0.360515 0.420958 2.00000000 :BAN00031: 31 0.366845 0.464116 2.00000000 :BAN00032: 32 0.395067 0.473755 2.00000000 :BAN00033: 33 0.410913 0.493199 1.95012265 :BAN00034: 34 0.429274 0.503770 1.81211620 :BAN00035: 35 0.445959 0.571271 0.17846476 :BAN00036: 36 0.446653 0.629217 0.05929640 :BAN00037: 37 0.533147 0.682887 0.00000000 :BAN00038: 38 0.534520 0.714941 0.00000000 :BAN00039: 39 0.673586 0.815705 0.00000000 :BAN00040: 40 0.726055 0.865047 0.00000000 :BAN00041: 41 0.808642 0.942204 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97513 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2003 0.0286 2.1283 4.3195 0.0000 1.2685 1.2788 1.1740 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1244 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.470544 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5281 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5829 0.2691 0.0626 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.536650 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846502 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.588915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186900113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314286183 Ry :2S 001: 2S -59.239706252 Ry :2PP001: 2P* -50.941789360 Ry :2P 001: 2P -50.024377743 Ry :3S 001: 3S -5.909021733 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.502 0.000 0.000 393.502 :1S 002: 1S -860.146586013 Ry :2S 002: 2S -108.279288851 Ry :2PP002: 2P* -96.635795305 Ry :2P 002: 2P -93.948517506 Ry :3S 002: 3S -13.036836656 Ry :3PP002: 3P* -9.125821253 Ry :3P 002: 3P -8.756790766 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955105818 Ry :2S 003: 2S -157.564181789 Ry :2PP003: 2P* -143.302626401 Ry :2P 003: 2P -138.274582702 Ry :3S 003: 3S -23.562412170 Ry :3PP003: 3P* -18.383625699 Ry :3P 003: 3P -17.612837868 Ry :3DD003: 3D* -8.525887467 Ry :3D 003: 3D -8.391383472 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942096 0.000000 14883.125802 14889.067898 :RTO002: 2 39.201134 0.000000 34991.557280 35030.758414 :RTO003: 3 135.879902 0.000000 59854.079510 59989.959412 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3645421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0793425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134104 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138992 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466151 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004396 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001805 :DIS : CHARGE DISTANCE ( 0.0007838 for atom 1 spin 1) 0.0005255 :BIG check (qbig,qrms,qtot) 0.261D-03 0.406D-03 0.525D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06801 DISTAN 0.0001405 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001970 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.8910 Expected 0.2946 Next 0.3042 All 0.9287 :INFO : Bounds 0.470D-01 0.200D+00 0.329D+00 0.470D-01 :DIRM : MEMORY 8/8 RESCALE 3.256 RED 0.891 PRED 0.295 NEXT 0.304 :INFO : DMIXM and Projections 0.470D-01 0.304D+00 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.109D-03 ANGLE= 49.9 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.437D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3691417 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.646 0.000 0.000 -116.646 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.646 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.646000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46577E+00 :EFG001: EFG = 1.47885 *10**21 V / m**2 V20 TOT/SRF= 1.28072 -0.02692 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73942 0.00000 0.00000 -0.73942 0.00000 0.00000 0.00000 -0.73942 0.00000 0.00000 -0.73942 0.00000 0.00000 0.00000 1.47885 0.00000 0.00000 1.47885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25429E+00 :EFG002: EFG = 0.50537 *10**21 V / m**2 V20 TOT/SRF= 0.43767 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25269 0.00000 0.00000 -0.25269 0.00000 0.00000 0.00000 -0.25269 0.00000 0.00000 -0.25269 0.00000 0.00000 0.00000 0.50537 0.00000 0.00000 0.50537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28069E+00 :EFG003: EFG = -2.62666 *10**21 V / m**2 V20 TOT/SRF= -2.27475 -0.04150 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31333 0.00000 0.00000 1.31333 0.00000 0.00000 0.00000 1.31333 0.00000 0.00000 1.31333 0.00000 0.00000 0.00000 -2.62666 0.00000 0.00000 -2.62666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 510.027 0.000 0.000 -510.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4110270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9560214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9560214E-03 :DEN : DENSITY INTEGRALS = -8590.153697 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37717 -0.37717 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01763 -1.01763 :VZERO:v0,v0c,v0x -1.07111 -0.37717 -0.69394 v5,v5c,v5x -1.07111 -0.37717 -0.69394 :VZERY:v0,v0c,v0x -1.78133 -1.01763 -0.76369 v5,v5c,v5x -1.78133 -1.01763 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200868 -3.4200868 -3.4144940 -3.4144940 -3.4125420 :EIG00006: -3.4113246 -2.0542914 -2.0434552 -2.0434552 -2.0433926 :EIG00011: -2.0433926 -2.0430441 -2.0428445 -2.0426318 -2.0424413 :EIG00016: -2.0420153 -2.0419818 -0.7356566 -0.7295045 -0.7295045 :EIG00021: -0.3698802 -0.2422780 0.1317208 0.2493182 0.2664702 :EIG00026: 0.2664702 0.3116001 0.3430335 0.3430335 0.4180288 :EIG00031: 0.4221858 0.4640247 0.4840173 0.4840173 0.5094628 :EIG00036: 0.6197508 0.6827452 0.6827452 0.7244153 0.7260530 :EIG00041: 0.8574953 0.8819871 0.8844100 0.9359181 0.9501701 :EIG00046: 0.9501701 1.1346798 1.2025887 1.2025887 1.2270297 :EIG00051: 1.2622196 1.2622196 1.4222074 1.4222074 1.4360147 :EIG00056: 1.4367490 1.4530351 1.5245913 1.5663706 1.8144631 :EIG00061: 1.8927852 1.9161588 1.9563614 1.9563614 1.9976193 :EIG00066: 1.9976193 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262900 0.298695 2.00000000 :BAN00027: 27 0.276104 0.319354 2.00000000 :BAN00028: 28 0.300486 0.350932 2.00000000 :BAN00029: 29 0.326160 0.382092 2.00000000 :BAN00030: 30 0.360517 0.420962 2.00000000 :BAN00031: 31 0.366848 0.464117 2.00000000 :BAN00032: 32 0.395069 0.473754 2.00000000 :BAN00033: 33 0.410916 0.493201 1.95011666 :BAN00034: 34 0.429277 0.503772 1.81210554 :BAN00035: 35 0.445959 0.571271 0.17846455 :BAN00036: 36 0.446656 0.629215 0.05930101 :BAN00037: 37 0.533150 0.682887 0.00000000 :BAN00038: 38 0.534522 0.714940 0.00000000 :BAN00039: 39 0.673587 0.815705 0.00000000 :BAN00040: 40 0.726053 0.865046 0.00000000 :BAN00041: 41 0.808641 0.942204 0.00000000 Energy to separate low and high energystates: 0.08172 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97513 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56813 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.080205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2003 0.0286 2.1283 4.3195 0.0000 1.2684 1.2788 1.1740 2.4790 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1244 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.472126 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1839 1.595310.0215 0.0110 0.5281 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4637 9.9590 -2.0428 0.0003 -2.0025 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0836 0.2774 1.5830 0.2691 0.0626 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.536417 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846506 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2180 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2977 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.588818 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.186876606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314285093 Ry :2S 001: 2S -59.239704769 Ry :2PP001: 2P* -50.941787962 Ry :2P 001: 2P -50.024376340 Ry :3S 001: 3S -5.909018867 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 393.424 0.000 0.000 393.424 :1S 002: 1S -860.146588530 Ry :2S 002: 2S -108.279291342 Ry :2PP002: 2P* -96.635797815 Ry :2P 002: 2P -93.948520011 Ry :3S 002: 3S -13.036839103 Ry :3PP002: 3P* -9.125823683 Ry :3P 002: 3P -8.756793199 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955098755 Ry :2S 003: 2S -157.564175549 Ry :2PP003: 2P* -143.302619989 Ry :2P 003: 2P -138.274576317 Ry :3S 003: 3S -23.562408621 Ry :3PP003: 3P* -18.383622118 Ry :3P 003: 3P -17.612834357 Ry :3DD003: 3D* -8.525883805 Ry :3D 003: 3D -8.391379834 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.942074 0.000000 14883.121835 14889.063909 :RTO002: 2 39.201181 0.000000 34991.555353 35030.756534 :RTO003: 3 135.879882 0.000000 59854.078859 59989.958742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3645729 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0793140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134216 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464514 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3691417 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007594 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004316 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001797 :DIS : CHARGE DISTANCE ( 0.0007594 for atom 1 spin 1) 0.0005123 :BIG check (qbig,qrms,qtot) 0.253D-03 0.395D-03 0.512D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06828 DISTAN 0.0001324 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001903 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.9543 Expected 0.3042 Next 0.2194 All 0.9646 :INFO : Bounds 0.488D-01 0.200D+00 0.456D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.256 RED 0.954 PRED 0.304 NEXT 0.219 :INFO : DMIXM and Projections 0.488D-01 0.219D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.107D-03 ANGLE= 52.9 DEGREES :DIRB : |BROYD|= 0.196D-02 |PRATT|= 0.437D-03 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689374 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139251 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 116.603 0.000 0.000 -116.603 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -116.603 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -116.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46579E+00 :EFG001: EFG = 1.46720 *10**21 V / m**2 V20 TOT/SRF= 1.27063 -0.02688 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73360 0.00000 0.00000 -0.73360 0.00000 0.00000 0.00000 -0.73360 0.00000 0.00000 -0.73360 0.00000 0.00000 0.00000 1.46720 0.00000 0.00000 1.46720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.50263 *10**21 V / m**2 V20 TOT/SRF= 0.43529 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25131 0.00000 0.00000 -0.25131 0.00000 0.00000 0.00000 -0.25131 0.00000 0.00000 -0.25131 0.00000 0.00000 0.00000 0.50263 0.00000 0.00000 0.50263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28067E+00 :EFG003: EFG = -2.62864 *10**21 V / m**2 V20 TOT/SRF= -2.27647 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31432 0.00000 0.00000 1.31432 0.00000 0.00000 0.00000 1.31432 0.00000 0.00000 1.31432 0.00000 0.00000 0.00000 -2.62864 0.00000 0.00000 -2.62864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.201 0.000 0.000 -508.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9542407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9542407E-03 :DEN : DENSITY INTEGRALS = -8590.156620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37721 -0.37721 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07116 -0.37721 -0.69395 v5,v5c,v5x -1.07116 -0.37721 -0.69395 :VZERY:v0,v0c,v0x -1.78132 -1.01762 -0.76369 v5,v5c,v5x -1.78132 -1.01762 -0.76369 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200751 -3.4200751 -3.4144823 -3.4144823 -3.4124829 :EIG00006: -3.4112654 -2.0542801 -2.0434454 -2.0434454 -2.0433829 :EIG00011: -2.0433829 -2.0430329 -2.0428334 -2.0426226 -2.0424321 :EIG00016: -2.0420038 -2.0419703 -0.7356459 -0.7295005 -0.7295005 :EIG00021: -0.3698775 -0.2422775 0.1317143 0.2493238 0.2664926 :EIG00026: 0.2664926 0.3116136 0.3430491 0.3430491 0.4180547 :EIG00031: 0.4222252 0.4640321 0.4840420 0.4840420 0.5094727 :EIG00036: 0.6197263 0.6827477 0.6827477 0.7244130 0.7260429 :EIG00041: 0.8575011 0.8819791 0.8844278 0.9359066 0.9501726 :EIG00046: 0.9501726 1.1346859 1.2025870 1.2025870 1.2270099 :EIG00051: 1.2622172 1.2622172 1.4222036 1.4222036 1.4360124 :EIG00056: 1.4367410 1.4530441 1.5245853 1.5663790 1.8144695 :EIG00061: 1.8927905 1.9161420 1.9563610 1.9563610 1.9976302 :EIG00066: 1.9976302 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262922 0.298700 2.00000000 :BAN00027: 27 0.276122 0.319366 2.00000000 :BAN00028: 28 0.300498 0.350953 2.00000000 :BAN00029: 29 0.326171 0.382112 2.00000000 :BAN00030: 30 0.360539 0.421001 2.00000000 :BAN00031: 31 0.366877 0.464124 2.00000000 :BAN00032: 32 0.395087 0.473746 2.00000000 :BAN00033: 33 0.410947 0.493226 1.95007993 :BAN00034: 34 0.429303 0.503786 1.81206136 :BAN00035: 35 0.445960 0.571276 0.17850419 :BAN00036: 36 0.446687 0.629195 0.05935453 :BAN00037: 37 0.533172 0.682890 0.00000000 :BAN00038: 38 0.534545 0.714933 0.00000000 :BAN00039: 39 0.673595 0.815709 0.00000000 :BAN00040: 40 0.726043 0.865033 0.00000000 :BAN00041: 41 0.808635 0.942202 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97515 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2000 0.0286 2.1283 4.3195 0.0000 1.2683 1.2789 1.1741 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1242 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.488131 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595410.0215 0.0110 0.5282 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0428 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5830 0.2691 0.0626 0.3831 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.534781 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846546 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.588390 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185897408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314255634 Ry :2S 001: 2S -59.239681249 Ry :2PP001: 2P* -50.941763845 Ry :2P 001: 2P -50.024352294 Ry :3S 001: 3S -5.908991766 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.273 0.000 0.000 392.273 :1S 002: 1S -860.146548410 Ry :2S 002: 2S -108.279258783 Ry :2PP002: 2P* -96.635763908 Ry :2P 002: 2P -93.948486269 Ry :3S 002: 3S -13.036827413 Ry :3PP002: 3P* -9.125812149 Ry :3P 002: 3P -8.756782112 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955096777 Ry :2S 003: 2S -157.564165155 Ry :2PP003: 2P* -143.302611396 Ry :2P 003: 2P -138.274567415 Ry :3S 003: 3S -23.562382849 Ry :3PP003: 3P* -18.383596673 Ry :3P 003: 3P -17.612808753 Ry :3DD003: 3D* -8.525859165 Ry :3D 003: 3D -8.391355130 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941863 0.000000 14883.096784 14889.038647 :RTO002: 2 39.201250 0.000000 34991.542909 35030.744159 :RTO003: 3 135.879500 0.000000 59854.076178 59989.955678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3649013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8134976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689374 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139251 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001534 :DIS : CHARGE DISTANCE ( 0.0005547 for atom 1 spin 1) 0.0004040 :BIG check (qbig,qrms,qtot) 0.185D-03 0.304D-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 13.06985 DISTAN 0.0000961 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001365 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 0.7217 Expected 0.2194 Next 0.2960 All 0.7181 :INFO : Bounds 0.679D-01 0.200D+00 0.338D+00 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 3.253 RED 0.722 PRED 0.219 NEXT 0.296 :INFO : DMIXM and Projections 0.679D-01 0.296D+00 :DIRP : |BROYD|= 0.383D-04 |PRATT|= 0.108D-03 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.437D-03 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3689379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916700 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.928 0.000 0.000 -115.928 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.928 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- Sr122.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46580E+00 :EFG001: EFG = 1.46630 *10**21 V / m**2 V20 TOT/SRF= 1.26985 -0.02689 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73315 0.00000 0.00000 -0.73315 0.00000 0.00000 0.00000 -0.73315 0.00000 0.00000 -0.73315 0.00000 0.00000 0.00000 1.46630 0.00000 0.00000 1.46630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.25427E+00 :EFG002: EFG = 0.50251 *10**21 V / m**2 V20 TOT/SRF= 0.43518 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25125 0.00000 0.00000 -0.25125 0.00000 0.00000 0.00000 -0.25125 0.00000 0.00000 -0.25125 0.00000 0.00000 0.00000 0.50251 0.00000 0.00000 0.50251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28067E+00 :EFG003: EFG = -2.62885 *10**21 V / m**2 V20 TOT/SRF= -2.27665 -0.04153 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31443 0.00000 0.00000 1.31443 0.00000 0.00000 0.00000 1.31443 0.00000 0.00000 1.31443 0.00000 0.00000 0.00000 -2.62885 0.00000 0.00000 -2.62885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.161 0.000 0.000 -508.161 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9542235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9542235E-03 :DEN : DENSITY INTEGRALS = -8590.156298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37721 -0.37721 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01762 -1.01762 :VZERO:v0,v0c,v0x -1.07117 -0.37721 -0.69395 v5,v5c,v5x -1.07117 -0.37721 -0.69395 :VZERY:v0,v0c,v0x -1.78132 -1.01762 -0.76370 v5,v5c,v5x -1.78132 -1.01762 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932 ------- Sr122.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3850 E(BOTTOM)= 0.140 E(TOP)= 0.630 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.0500 E(BOTTOM)= -2.110 E(TOP)= -1.990 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.180 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.0950 E(BOTTOM)= -2.360 E(TOP)= -1.830 LOCAL ORBITAL :E1_0003: E( 1)= -0.7550 E(BOTTOM)= -1.220 E(TOP)= -0.290 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 649LOs: 62 RKM= 7.98 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4200753 -3.4200753 -3.4144825 -3.4144825 -3.4124775 :EIG00006: -3.4112601 -2.0542788 -2.0434514 -2.0434514 -2.0433888 :EIG00011: -2.0433888 -2.0430388 -2.0428393 -2.0426286 -2.0424381 :EIG00016: -2.0420098 -2.0419763 -0.7356444 -0.7294998 -0.7294998 :EIG00021: -0.3698787 -0.2422792 0.1317133 0.2493232 0.2664940 :EIG00026: 0.2664940 0.3116134 0.3430495 0.3430495 0.4180573 :EIG00031: 0.4222289 0.4640314 0.4840438 0.4840438 0.5094721 :EIG00036: 0.6197257 0.6827474 0.6827474 0.7244127 0.7260411 :EIG00041: 0.8575012 0.8819791 0.8844293 0.9359061 0.9501729 :EIG00046: 0.9501729 1.1346870 1.2025862 1.2025862 1.2270085 :EIG00051: 1.2622165 1.2622165 1.4222038 1.4222038 1.4360120 :EIG00056: 1.4367406 1.4530442 1.5245853 1.5663789 1.8144707 :EIG00061: 1.8927911 1.9161417 1.9563607 1.9563607 1.9976311 :EIG00066: 1.9976311 ******************************************************** :KPT : NUMBER OF K-POINTS: 726 ------- Sr122.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.262924 0.298700 2.00000000 :BAN00027: 27 0.276123 0.319366 2.00000000 :BAN00028: 28 0.300499 0.350954 2.00000000 :BAN00029: 29 0.326171 0.382113 2.00000000 :BAN00030: 30 0.360541 0.421005 2.00000000 :BAN00031: 31 0.366879 0.464123 2.00000000 :BAN00032: 32 0.395088 0.473745 2.00000000 :BAN00033: 33 0.410949 0.493227 1.95007761 :BAN00034: 34 0.429305 0.503788 1.81205488 :BAN00035: 35 0.445959 0.571276 0.17850731 :BAN00036: 36 0.446690 0.629194 0.05936020 :BAN00037: 37 0.533173 0.682890 0.00000000 :BAN00038: 38 0.534546 0.714931 0.00000000 :BAN00039: 39 0.673595 0.815710 0.00000000 :BAN00040: 40 0.726041 0.865032 0.00000000 :BAN00041: 41 0.808635 0.942202 0.00000000 Energy to separate low and high energystates: 0.08171 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 0.97515 :POS001: AT.NR. -1 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.56815 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.079924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3962 6.4477 6.2000 0.0286 2.1283 4.3195 0.0000 1.2683 1.2789 1.1741 2.4787 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0918 -0.3208 6.0657 -3.3752 0.0759 -0.3089 0.0065 -0.5426 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3043 0.2327 0.3820 0.2680 6.1241 0.4009 0.0221 0.3152 :VZZ001: EFG INSIDE SPHERE 1 = 1.489926 UP TO R = 2.39000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.814319 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1840 1.595410.0215 0.0110 0.5282 1.0672 0.0000 2.0056 2.0059 2.0044 4.0056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1004 -0.2782 0.0124 -0.4638 9.9590 -2.0428 0.0003 -2.0026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.2774 1.5830 0.2691 0.0626 0.3832 0.0106 0.4030 :VZZ002: EFG INSIDE SPHERE 2 = 0.534663 UP TO R = 2.12000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.846547 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0013 5.6166 0.2181 0.0095 1.8745 3.7422 0.0000 0.0399 0.0483 0.0280 0.1018 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9545 -2.0494 5.5083 -0.7331 0.0060 -0.2794 0.0006 -0.2978 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0468 0.2575 0.1084 0.2715 0.2121 0.3376 0.0089 0.3355 :VZZ003: EFG INSIDE SPHERE 3 = -2.588440 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999998 :SUM : SUM OF EIGENVALUES = -83.185976482 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5767518822 = 26.2236930098 sum_i Sigma_oo(i)*n(i)/2= 82.2319752237 *n/2= 82.2355227312 :EORB -0.68482674354 ------- Sr122.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.314254373 Ry :2S 001: 2S -59.239680438 Ry :2PP001: 2P* -50.941762996 Ry :2P 001: 2P -50.024351447 Ry :3S 001: 3S -5.908990135 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 392.248 0.000 0.000 392.248 :1S 002: 1S -860.146557571 Ry :2S 002: 2S -108.279267028 Ry :2PP002: 2P* -96.635772312 Ry :2P 002: 2P -93.948494652 Ry :3S 002: 3S -13.036833633 Ry :3PP002: 3P* -9.125818337 Ry :3P 002: 3P -8.756788258 Ry 3.ATOM Sr1 9 CORE STATES :1S 003: 1S -1169.955099309 Ry :2S 003: 2S -157.564166549 Ry :2PP003: 2P* -143.302613038 Ry :2P 003: 2P -138.274569015 Ry :3S 003: 3S -23.562381433 Ry :3PP003: 3P* -18.383595306 Ry :3P 003: 3P -17.612807335 Ry :3DD003: 3D* -8.525857922 Ry :3D 003: 3D -8.391353869 Ry ------- Sr122.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.941843 0.000000 14883.096610 14889.038453 :RTO002: 2 39.201333 0.000000 34991.542911 35030.744244 :RTO003: 3 135.879464 0.000000 59854.076266 59989.955731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 8.3649168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0790332 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8135096 :NTO003: TOTAL CHARGE IN SPHERE 3 = 35.8464932 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99650 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 8.3689379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0782683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8139189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003634 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001522 :DIS : CHARGE DISTANCE ( 0.0005377 for atom 1 spin 1) 0.0003909 :BIG check (qbig,qrms,qtot) 0.179D-03 0.294D-03 0.391D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 13.06989 DISTAN 0.0000928 :CHARG: CLM CHARGE TOTAL 5.99874 DISTAN 0.0001314 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 0.9641 Expected 0.2960 Next 0.1513 All 0.9625 :INFO : Bounds 0.706D-01 0.200D+00 0.661D+00 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 3.251 RED 0.964 PRED 0.296 NEXT 0.151 :INFO : DMIXM and Projections 0.706D-01 0.151D+00 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.108D-03 ANGLE= 36.7 DEGREES :DIRB : |BROYD|= 0.910D-03 |PRATT|= 0.437D-03 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 8.3690095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0783070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8138507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 35.8466752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -20495.916695 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 115.913 0.000 0.000 -115.913 partial forces :FOR003: 3.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -115.913 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -115.913000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces