------- BFA.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17981E+00 :EFG001: EFG = -8.64050 *10**21 V / m**2 V20 TOT/SRF= -7.48289 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32025 0.00000 0.00000 4.32025 0.00000 0.00000 0.00000 4.32025 0.00000 0.00000 4.32025 0.00000 0.00000 0.00000 -8.64050 0.00000 0.00000 -8.64050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.07711 *10**21 V / m**2 V20 TOT/SRF= 0.93280 -0.02586 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53855 0.00000 0.00000 -0.53855 0.00000 0.00000 0.00000 -0.53855 0.00000 0.00000 -0.53855 0.00000 0.00000 0.00000 1.07711 0.00000 0.00000 1.07711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -1.00143 *10**21 V / m**2 V20 TOT/SRF= -0.86726 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.50072 0.00000 0.00000 0.50072 0.00000 0.00000 0.00000 0.50072 0.00000 0.00000 0.50072 0.00000 0.00000 0.00000 -1.00143 0.00000 0.00000 -1.00143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.479 0.000 0.000 505.479 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986175E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986175E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3736985E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3736985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801789E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801789E-03 :DEN : DENSITY INTEGRALS = -12243.037912 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514784 -3.3514784 -3.3464135 -3.3464135 -3.3437899 :EIG00006: -3.3426934 -2.0038821 -2.0037427 -2.0036608 -2.0036608 :EIG00011: -2.0036465 -2.0036465 -2.0029995 -2.0029334 -2.0026056 :EIG00016: -2.0025214 -1.4593201 -0.3991952 -0.3563312 -0.3563312 :EIG00021: -0.3072849 -0.1707742 0.2060680 0.3170050 0.3315237 :EIG00026: 0.3315237 0.3796601 0.3923845 0.3923845 0.4762625 :EIG00031: 0.4850638 0.5278256 0.5408683 0.5408683 0.5724462 :EIG00036: 0.6225546 0.7287669 0.7391138 0.7391138 0.7964458 :EIG00041: 0.8581789 0.8920436 0.9174518 0.9655956 0.9655956 :EIG00046: 0.9798789 1.1265720 1.1265720 1.1381164 1.1574970 :EIG00051: 1.1853639 1.1857683 1.1882871 1.1882871 1.2399519 :EIG00056: 1.2399519 1.2903345 1.4066818 1.4066818 1.4821836 :EIG00061: 1.5310998 1.5606347 1.5681831 1.5759364 1.5759364 :EIG00066: 1.6392970 1.9016092 1.9039870 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322724 0.353569 2.00000000 :BAN00027: 27 0.339113 0.383287 2.00000000 :BAN00028: 28 0.355007 0.417244 2.00000000 :BAN00029: 29 0.390273 0.440931 2.00000000 :BAN00030: 30 0.427887 0.482259 2.00000000 :BAN00031: 31 0.436594 0.508863 2.00000000 :BAN00032: 32 0.448796 0.527991 2.00000000 :BAN00033: 33 0.478127 0.554107 1.93651906 :BAN00034: 34 0.488125 0.554450 1.88068976 :BAN00035: 35 0.514097 0.614394 0.11906458 :BAN00036: 36 0.519414 0.643911 0.06372660 :BAN00037: 37 0.589539 0.728767 0.00000000 :BAN00038: 38 0.597803 0.739114 0.00000000 :BAN00039: 39 0.705185 0.849423 0.00000000 :BAN00040: 40 0.772510 0.899226 0.00000000 :BAN00041: 41 0.858179 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60540 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071971 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8859 4.9561 0.2052 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0329 0.3216 0.1848 0.3392 0.1998 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.551682 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.058773 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4230 6.2232 0.0264 2.1214 4.3016 0.0000 1.3030 1.2888 1.1803 2.4511 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1523 0.4543 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.127237 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.794059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1852 1.577110.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3478 1.5606 0.3386 0.0583 0.4390 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.967694 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.578011700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324887894 Ry :2S 001: 2S -431.307658341 Ry :2PP001: 2P* -406.200290951 Ry :2P 001: 2P -378.142370276 Ry :3S 001: 3S -90.232072545 Ry :3PP001: 3P* -79.699217931 Ry :3P 001: 3P -74.275789905 Ry :3DD001: 3D* -55.806390844 Ry :3D 001: 3D -54.650383909 Ry :4S 001: 4S -16.877297363 Ry :4PP001: 4P* -13.049197839 Ry :4P 001: 4P -11.919034456 Ry :4DD001: 4D* -5.669268611 Ry :4D 001: 4D -5.477198885 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247713424 Ry :2S 002: 2S -59.169092341 Ry :2PP002: 2P* -50.871609730 Ry :2P 002: 2P -49.954160688 Ry :3S 002: 3S -5.840057036 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.679 0.000 0.000 -411.679 :1S 003: 1S -860.109777655 Ry :2S 003: 2S -108.242024881 Ry :2PP003: 2P* -96.598653315 Ry :2P 003: 2P -93.911358649 Ry :3S 003: 3S -12.997344943 Ry :3PP003: 3P* -9.086288244 Ry :3P 003: 3P -8.717206308 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.588131 0.000000 485343.564825 485746.152955 :RTO002: 2 5.840717 0.000000 15302.880166 15308.720884 :RTO003: 3 41.042084 0.000000 36570.225324 36611.267408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2223293 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0695774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0578777 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7932525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925222 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006590 :DIS : CHARGE DISTANCE ( 0.0015456 for atom 2 spin 1) 0.0009797 :BIG check (qbig,qrms,qtot) 0.515D-03 0.767D-03 0.980D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11240 DISTAN 0.0002125 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003218 :REDuction and DMIX in Broyd: 1.0980 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.800 0.000 0.000 93.800 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.800 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.800000000 partial forces ------- BFA.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17984E+00 :EFG001: EFG = -8.63947 *10**21 V / m**2 V20 TOT/SRF= -7.48200 -0.04368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31974 0.00000 0.00000 4.31974 0.00000 0.00000 0.00000 4.31974 0.00000 0.00000 4.31974 0.00000 0.00000 0.00000 -8.63947 0.00000 0.00000 -8.63947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52425E+00 :EFG002: EFG = 1.07702 *10**21 V / m**2 V20 TOT/SRF= 0.93273 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53851 0.00000 0.00000 -0.53851 0.00000 0.00000 0.00000 -0.53851 0.00000 0.00000 -0.53851 0.00000 0.00000 0.00000 1.07702 0.00000 0.00000 1.07702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -1.00094 *10**21 V / m**2 V20 TOT/SRF= -0.86684 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.50047 0.00000 0.00000 0.50047 0.00000 0.00000 0.00000 0.50047 0.00000 0.00000 0.50047 0.00000 0.00000 0.00000 -1.00094 0.00000 0.00000 -1.00094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.197 0.000 0.000 506.197 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986130E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986130E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3736710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3736710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801565E-03 :DEN : DENSITY INTEGRALS = -12243.036751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79219 -0.79219 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53621 -0.79219 -0.74402 v5,v5c,v5x -1.53621 -0.79219 -0.74402 :VZERY:v0,v0c,v0x -1.87451 -1.09937 -0.77513 v5,v5c,v5x -1.87451 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515498 -3.3515498 -3.3464851 -3.3464851 -3.3438611 :EIG00006: -3.3427647 -2.0038752 -2.0037358 -2.0036540 -2.0036540 :EIG00011: -2.0036398 -2.0036398 -2.0029926 -2.0029265 -2.0025988 :EIG00016: -2.0025146 -1.4592852 -0.3991714 -0.3562953 -0.3562953 :EIG00021: -0.3072964 -0.1707780 0.2060617 0.3169685 0.3314838 :EIG00026: 0.3314838 0.3795985 0.3923589 0.3923589 0.4762227 :EIG00031: 0.4850082 0.5277586 0.5408191 0.5408191 0.5723780 :EIG00036: 0.6225816 0.7287580 0.7390946 0.7390946 0.7964438 :EIG00041: 0.8581886 0.8920262 0.9174198 0.9656037 0.9656037 :EIG00046: 0.9799118 1.1266037 1.1266037 1.1381098 1.1575308 :EIG00051: 1.1853814 1.1858002 1.1883137 1.1883137 1.2399473 :EIG00056: 1.2399473 1.2903441 1.4066853 1.4066853 1.4821764 :EIG00061: 1.5311027 1.5606356 1.5681605 1.5759438 1.5759438 :EIG00066: 1.6393063 1.9016027 1.9039778 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322686 0.353560 2.00000000 :BAN00027: 27 0.339076 0.383262 2.00000000 :BAN00028: 28 0.354977 0.417194 2.00000000 :BAN00029: 29 0.390245 0.440870 2.00000000 :BAN00030: 30 0.427841 0.482204 2.00000000 :BAN00031: 31 0.436543 0.508853 2.00000000 :BAN00032: 32 0.448758 0.527924 2.00000000 :BAN00033: 33 0.478071 0.554078 1.93656089 :BAN00034: 34 0.488072 0.554402 1.88070605 :BAN00035: 35 0.514038 0.614378 0.11903428 :BAN00036: 36 0.519372 0.643898 0.06369878 :BAN00037: 37 0.589480 0.728758 0.00000000 :BAN00038: 38 0.597747 0.739095 0.00000000 :BAN00039: 39 0.705157 0.849415 0.00000000 :BAN00040: 40 0.772533 0.899236 0.00000000 :BAN00041: 41 0.858189 0.952891 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03170 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8859 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0329 0.3215 0.1848 0.3391 0.1997 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.551339 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4230 6.2237 0.0264 2.1214 4.3016 0.0000 1.3031 1.2889 1.1803 2.4514 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1528 0.4542 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.125546 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1852 1.577010.0190 0.0105 0.5286 1.0484 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3478 1.5604 0.3386 0.0583 0.4389 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.967021 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579459385 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846156 Ry :2S 001: 2S -431.307617022 Ry :2PP001: 2P* -406.200249542 Ry :2P 001: 2P -378.142328899 Ry :3S 001: 3S -90.232032117 Ry :3PP001: 3P* -79.699177458 Ry :3P 001: 3P -74.275749484 Ry :3DD001: 3D* -55.806350292 Ry :3D 001: 3D -54.650343374 Ry :4S 001: 4S -16.877258441 Ry :4PP001: 4P* -13.049158999 Ry :4P 001: 4P -11.918995715 Ry :4DD001: 4D* -5.669230131 Ry :4D 001: 4D -5.477160442 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247797078 Ry :2S 002: 2S -59.169175470 Ry :2PP002: 2P* -50.871693065 Ry :2P 002: 2P -49.954244001 Ry :3S 002: 3S -5.840129654 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.060 0.000 0.000 -412.060 :1S 003: 1S -860.109766559 Ry :2S 003: 2S -108.242015248 Ry :2PP003: 2P* -96.598643461 Ry :2P 003: 2P -93.911348825 Ry :3S 003: 3S -12.997337607 Ry :3PP003: 3P* -9.086280966 Ry :3P 003: 3P -8.717199086 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.585202 0.000000 485343.564515 485746.149717 :RTO002: 2 5.840942 0.000000 15302.880441 15308.721383 :RTO003: 3 41.041896 0.000000 36570.225228 36611.267124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2216869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0694434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0584012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003711 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005209 :DIS : CHARGE DISTANCE ( 0.0012428 for atom 2 spin 1) 0.0007797 :BIG check (qbig,qrms,qtot) 0.414D-03 0.614D-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 17.11243 DISTAN 0.0001936 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0002593 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8599 Expected 1.0000 Next 0.8836 All 0.8132 :INFO : Bounds 0.307D-01 0.200D+00 0.113D+00 0.307D-01 :DIRM : MEMORY 1/8 RESCALE 3.515 RED 0.860 PRED 1.000 NEXT 0.884 :INFO : DMIXM and Projections 0.307D-01 0.884D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.110D-03 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.739D-03 |PRATT|= 0.380D-03 ANGLE= 2.3 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.137 0.000 0.000 94.137 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.137 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.137000000 partial forces ------- BFA.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17990E+00 :EFG001: EFG = -8.63702 *10**21 V / m**2 V20 TOT/SRF= -7.47988 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31851 0.00000 0.00000 4.31851 0.00000 0.00000 0.00000 4.31851 0.00000 0.00000 4.31851 0.00000 0.00000 0.00000 -8.63702 0.00000 0.00000 -8.63702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52418E+00 :EFG002: EFG = 1.07672 *10**21 V / m**2 V20 TOT/SRF= 0.93246 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53836 0.00000 0.00000 -0.53836 0.00000 0.00000 0.00000 -0.53836 0.00000 0.00000 -0.53836 0.00000 0.00000 0.00000 1.07672 0.00000 0.00000 1.07672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.99973 *10**21 V / m**2 V20 TOT/SRF= -0.86579 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49986 0.00000 0.00000 0.49986 0.00000 0.00000 0.00000 0.49986 0.00000 0.00000 0.49986 0.00000 0.00000 0.00000 -0.99973 0.00000 0.00000 -0.99973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.495 0.000 0.000 507.495 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986105E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3736023E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3736023E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801091E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801091E-03 :DEN : DENSITY INTEGRALS = -12243.035883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79211 -0.79211 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53614 -0.79211 -0.74403 v5,v5c,v5x -1.53614 -0.79211 -0.74403 :VZERY:v0,v0c,v0x -1.87451 -1.09938 -0.77513 v5,v5c,v5x -1.87451 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516599 -3.3516599 -3.3465954 -3.3465954 -3.3439713 :EIG00006: -3.3428749 -2.0038630 -2.0037236 -2.0036421 -2.0036421 :EIG00011: -2.0036278 -2.0036278 -2.0029803 -2.0029142 -2.0025869 :EIG00016: -2.0025027 -1.4592218 -0.3991284 -0.3562298 -0.3562298 :EIG00021: -0.3073176 -0.1707846 0.2060522 0.3169091 0.3314192 :EIG00026: 0.3314192 0.3794995 0.3923165 0.3923165 0.4761614 :EIG00031: 0.4849207 0.5276532 0.5407411 0.5407411 0.5722716 :EIG00036: 0.6226313 0.7287447 0.7390667 0.7390667 0.7964399 :EIG00041: 0.8582078 0.8919986 0.9173674 0.9656188 0.9656188 :EIG00046: 0.9799722 1.1266620 1.1266620 1.1380990 1.1575921 :EIG00051: 1.1854142 1.1858579 1.1883619 1.1883619 1.2399400 :EIG00056: 1.2399400 1.2903630 1.4066922 1.4066922 1.4821638 :EIG00061: 1.5311084 1.5606366 1.5681231 1.5759588 1.5759588 :EIG00066: 1.6393244 1.9015905 1.9039615 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322625 0.353545 2.00000000 :BAN00027: 27 0.339017 0.383220 2.00000000 :BAN00028: 28 0.354928 0.417112 2.00000000 :BAN00029: 29 0.390199 0.440773 2.00000000 :BAN00030: 30 0.427768 0.482116 2.00000000 :BAN00031: 31 0.436459 0.508840 2.00000000 :BAN00032: 32 0.448700 0.527818 2.00000000 :BAN00033: 33 0.477983 0.554034 1.93663055 :BAN00034: 34 0.487990 0.554324 1.88073143 :BAN00035: 35 0.513945 0.614355 0.11898394 :BAN00036: 36 0.519306 0.643880 0.06365407 :BAN00037: 37 0.589387 0.728745 0.00000000 :BAN00038: 38 0.597659 0.739067 0.00000000 :BAN00039: 39 0.705116 0.849403 0.00000000 :BAN00040: 40 0.772575 0.899256 0.00000000 :BAN00041: 41 0.858208 0.952910 0.00000000 Energy to separate low and high energystates: 0.14558 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071613 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8859 4.9561 0.2050 0.0239 1.6599 3.2962 0.0000 0.0393 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0329 0.3215 0.1848 0.3391 0.1995 0.4041 0.0229 0.4536 :VZZ001: EFG INSIDE SPHERE 1 = -8.550424 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4230 6.2246 0.0264 2.1214 4.3016 0.0000 1.3033 1.2891 1.1804 2.4518 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3612 0.3544 6.1536 0.4541 0.0202 0.3766 :VZZ002: EFG INSIDE SPHERE 2 = 1.122629 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793710 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1852 1.576810.0190 0.0105 0.5285 1.0482 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5602 0.3385 0.0583 0.4388 0.0101 0.4667 :VZZ003: EFG INSIDE SPHERE 3 = -0.966021 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581652014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324770866 Ry :2S 001: 2S -431.307542442 Ry :2PP001: 2P* -406.200174811 Ry :2P 001: 2P -378.142254219 Ry :3S 001: 3S -90.231959048 Ry :3PP001: 3P* -79.699104312 Ry :3P 001: 3P -74.275676425 Ry :3DD001: 3D* -55.806277011 Ry :3D 001: 3D -54.650270122 Ry :4S 001: 4S -16.877187957 Ry :4PP001: 4P* -13.049088658 Ry :4P 001: 4P -11.918925546 Ry :4DD001: 4D* -5.669160415 Ry :4D 001: 4D -5.477090791 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247907847 Ry :2S 002: 2S -59.169288965 Ry :2PP002: 2P* -50.871806209 Ry :2P 002: 2P -49.954357175 Ry :3S 002: 3S -5.840240858 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.743 0.000 0.000 -412.743 :1S 003: 1S -860.109746964 Ry :2S 003: 2S -108.241998364 Ry :2PP003: 2P* -96.598626183 Ry :2P 003: 2P -93.911331600 Ry :3S 003: 3S -12.997324588 Ry :3PP003: 3P* -9.086268052 Ry :3P 003: 3P -8.717186269 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.580202 0.000000 485343.563983 485746.144185 :RTO002: 2 5.841365 0.000000 15302.880567 15308.721932 :RTO003: 3 41.041601 0.000000 36570.225060 36611.266661 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2206705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0592349 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7929037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001727 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009834 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003036 :DIS : CHARGE DISTANCE ( 0.0009834 for atom 2 spin 1) 0.0005493 :BIG check (qbig,qrms,qtot) 0.328D-03 0.463D-03 0.549D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11250 DISTAN 0.0001616 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0002228 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8473 Expected 0.8836 Next 0.6764 All 0.8574 :INFO : Bounds 0.359D-01 0.200D+00 0.148D+00 0.359D-01 :DIRM : MEMORY 2/8 RESCALE 3.496 RED 0.847 PRED 0.884 NEXT 0.676 :INFO : DMIXM and Projections 0.359D-01 0.676D+00 :DIRP : |BROYD|= 0.602D-03 |PRATT|= 0.106D-03 ANGLE= 3.0 DEGREES :DIRB : |BROYD|= 0.233D-02 |PRATT|= 0.380D-03 ANGLE= 10.5 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690382 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598114 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926303 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958867 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.752 0.000 0.000 94.752 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.752 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.752000000 partial forces ------- BFA.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17997E+00 :EFG001: EFG = -8.62889 *10**21 V / m**2 V20 TOT/SRF= -7.47284 -0.04353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31444 0.00000 0.00000 4.31444 0.00000 0.00000 0.00000 4.31444 0.00000 0.00000 4.31444 0.00000 0.00000 0.00000 -8.62889 0.00000 0.00000 -8.62889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.07508 *10**21 V / m**2 V20 TOT/SRF= 0.93105 -0.02604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53754 0.00000 0.00000 -0.53754 0.00000 0.00000 0.00000 -0.53754 0.00000 0.00000 -0.53754 0.00000 0.00000 0.00000 1.07508 0.00000 0.00000 1.07508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99552 *10**21 V / m**2 V20 TOT/SRF= -0.86214 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49776 0.00000 0.00000 0.49776 0.00000 0.00000 0.00000 0.49776 0.00000 0.00000 0.49776 0.00000 0.00000 0.00000 -0.99552 0.00000 0.00000 -0.99552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 509.075 0.000 0.000 509.075 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986539E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986539E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3733566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3733566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4799891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4799891E-03 :DEN : DENSITY INTEGRALS = -12243.043845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79200 -0.79200 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53604 -0.79200 -0.74404 v5,v5c,v5x -1.53604 -0.79200 -0.74404 :VZERY:v0,v0c,v0x -1.87451 -1.09938 -0.77512 v5,v5c,v5x -1.87451 -1.09938 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516611 -3.3516611 -3.3465962 -3.3465962 -3.3439762 :EIG00006: -3.3428798 -2.0038461 -2.0037066 -2.0036268 -2.0036268 :EIG00011: -2.0036125 -2.0036125 -2.0029632 -2.0028971 -2.0025721 :EIG00016: -2.0024879 -1.4591387 -0.3990750 -0.3561416 -0.3561416 :EIG00021: -0.3073455 -0.1707920 0.2060534 0.3168803 0.3313925 :EIG00026: 0.3313925 0.3794634 0.3922899 0.3922899 0.4761603 :EIG00031: 0.4849022 0.5276326 0.5407209 0.5407209 0.5722589 :EIG00036: 0.6227014 0.7287489 0.7390803 0.7390803 0.7964339 :EIG00041: 0.8582455 0.8919921 0.9173401 0.9656419 0.9656419 :EIG00046: 0.9800554 1.1267433 1.1267433 1.1380937 1.1576717 :EIG00051: 1.1854638 1.1859320 1.1884243 1.1884243 1.2399381 :EIG00056: 1.2399381 1.2903984 1.4067043 1.4067043 1.4821503 :EIG00061: 1.5311187 1.5606347 1.5681017 1.5759889 1.5759889 :EIG00066: 1.6393577 1.9015724 1.9039416 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322599 0.353531 2.00000000 :BAN00027: 27 0.338992 0.383195 2.00000000 :BAN00028: 28 0.354911 0.417074 2.00000000 :BAN00029: 29 0.390172 0.440744 2.00000000 :BAN00030: 30 0.427739 0.482098 2.00000000 :BAN00031: 31 0.436417 0.508855 2.00000000 :BAN00032: 32 0.448694 0.527797 2.00000000 :BAN00033: 33 0.477964 0.554036 1.93667740 :BAN00034: 34 0.487978 0.554300 1.88073311 :BAN00035: 35 0.513929 0.614374 0.11895218 :BAN00036: 36 0.519293 0.643906 0.06363731 :BAN00037: 37 0.589377 0.728749 0.00000000 :BAN00038: 38 0.597648 0.739080 0.00000000 :BAN00039: 39 0.705116 0.849413 0.00000000 :BAN00040: 40 0.772643 0.899297 0.00000000 :BAN00041: 41 0.858246 0.952941 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03161 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1995 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.549852 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2252 0.0264 2.1214 4.3016 0.0000 1.3034 1.2893 1.1805 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1542 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.123156 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793493 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1852 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4666 :VZZ003: EFG INSIDE SPHERE 3 = -0.977694 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581338106 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324677657 Ry :2S 001: 2S -431.307449673 Ry :2PP001: 2P* -406.200081957 Ry :2P 001: 2P -378.142161396 Ry :3S 001: 3S -90.231867250 Ry :3PP001: 3P* -79.699012464 Ry :3P 001: 3P -74.275584638 Ry :3DD001: 3D* -55.806185073 Ry :3D 001: 3D -54.650178203 Ry :4S 001: 4S -16.877098129 Ry :4PP001: 4P* -13.048998955 Ry :4P 001: 4P -11.918835987 Ry :4DD001: 4D* -5.669071261 Ry :4D 001: 4D -5.477001694 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247753472 Ry :2S 002: 2S -59.169164643 Ry :2PP002: 2P* -50.871676177 Ry :2P 002: 2P -49.954227682 Ry :3S 002: 3S -5.840236701 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.517 0.000 0.000 -413.517 :1S 003: 1S -860.109722838 Ry :2S 003: 2S -108.241978375 Ry :2PP003: 2P* -96.598605702 Ry :2P 003: 2P -93.911311187 Ry :3S 003: 3S -12.997307259 Ry :3PP003: 3P* -9.086250874 Ry :3P 003: 3P -8.717169179 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559488 0.000000 485343.563577 485746.123065 :RTO002: 2 5.841920 0.000000 15302.878014 15308.719935 :RTO003: 3 41.040037 0.000000 36570.224877 36611.264915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2198912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926865 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690382 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598114 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926303 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000529 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000851 :DIS : CHARGE DISTANCE ( 0.0006243 for atom 2 spin 1) 0.0002943 :BIG check (qbig,qrms,qtot) 0.208D-03 0.282D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11267 DISTAN 0.0001022 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0001706 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7023 Expected 0.6764 Next 0.5369 All 0.7558 :INFO : Bounds 0.474D-01 0.200D+00 0.186D+00 0.474D-01 :DIRM : MEMORY 3/8 RESCALE 3.567 RED 0.702 PRED 0.676 NEXT 0.537 :INFO : DMIXM and Projections 0.474D-01 0.537D+00 :DIRP : |BROYD|= 0.623D-03 |PRATT|= 0.909D-04 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.265D-02 |PRATT|= 0.380D-03 ANGLE= 8.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958940 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.558 0.000 0.000 95.558 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.558 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.558000000 partial forces ------- BFA.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.61974 *10**21 V / m**2 V20 TOT/SRF= -7.46492 -0.04346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30987 0.00000 0.00000 4.30987 0.00000 0.00000 0.00000 4.30987 0.00000 0.00000 4.30987 0.00000 0.00000 0.00000 -8.61974 0.00000 0.00000 -8.61974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52401E+00 :EFG002: EFG = 1.07332 *10**21 V / m**2 V20 TOT/SRF= 0.92952 -0.02608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53666 0.00000 0.00000 -0.53666 0.00000 0.00000 0.00000 -0.53666 0.00000 0.00000 -0.53666 0.00000 0.00000 0.00000 1.07332 0.00000 0.00000 1.07332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30088E+00 :EFG003: EFG = -0.99203 *10**21 V / m**2 V20 TOT/SRF= -0.85912 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49601 0.00000 0.00000 0.49601 0.00000 0.00000 0.00000 0.49601 0.00000 0.00000 0.49601 0.00000 0.00000 0.00000 -0.99203 0.00000 0.00000 -0.99203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 509.548 0.000 0.000 509.548 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987183E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4798653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4798653E-03 :DEN : DENSITY INTEGRALS = -12243.055154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79195 -0.79195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53600 -0.79195 -0.74405 v5,v5c,v5x -1.53600 -0.79195 -0.74405 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77512 v5,v5c,v5x -1.87450 -1.09938 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515355 -3.3515355 -3.3464697 -3.3464697 -3.3438581 :EIG00006: -3.3427614 -2.0038381 -2.0036987 -2.0036204 -2.0036204 :EIG00011: -2.0036061 -2.0036061 -2.0029551 -2.0028890 -2.0025662 :EIG00016: -2.0024820 -1.4591021 -0.3990544 -0.3561006 -0.3561006 :EIG00021: -0.3073575 -0.1707937 0.2060662 0.3169116 0.3314313 :EIG00026: 0.3314313 0.3795312 0.3923038 0.3923038 0.4762285 :EIG00031: 0.4849774 0.5277277 0.5407837 0.5407837 0.5723660 :EIG00036: 0.6227366 0.7287698 0.7391299 0.7391299 0.7964308 :EIG00041: 0.8582729 0.8920151 0.9173649 0.9656552 0.9656552 :EIG00046: 0.9800956 1.1267831 1.1267831 1.1380984 1.1577059 :EIG00051: 1.1854913 1.1859628 1.1884510 1.1884510 1.2399442 :EIG00056: 1.2399442 1.2904231 1.4067128 1.4067128 1.4821473 :EIG00061: 1.5311258 1.5606307 1.5681170 1.5760113 1.5760113 :EIG00066: 1.6393809 1.9015625 1.9039345 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322636 0.353530 2.00000000 :BAN00027: 27 0.339027 0.383210 2.00000000 :BAN00028: 28 0.354945 0.417118 2.00000000 :BAN00029: 29 0.390189 0.440817 2.00000000 :BAN00030: 30 0.427785 0.482174 2.00000000 :BAN00031: 31 0.436458 0.508889 2.00000000 :BAN00032: 32 0.448754 0.527892 2.00000000 :BAN00033: 33 0.478040 0.554090 1.93665990 :BAN00034: 34 0.488055 0.554357 1.88070831 :BAN00035: 35 0.514012 0.614426 0.11896703 :BAN00036: 36 0.519351 0.643961 0.06366475 :BAN00037: 37 0.589471 0.728770 0.00000000 :BAN00038: 38 0.597735 0.739130 0.00000000 :BAN00039: 39 0.705165 0.849438 0.00000000 :BAN00040: 40 0.772683 0.899329 0.00000000 :BAN00041: 41 0.858273 0.952961 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03168 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0329 0.3215 0.1848 0.3391 0.1995 0.4041 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.543838 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2240 0.0264 2.1214 4.3017 0.0000 1.3032 1.2890 1.1802 2.4516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3612 0.3544 6.1531 0.4542 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.118646 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793841 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1852 1.576910.0190 0.0105 0.5286 1.0483 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0705 0.3477 1.5603 0.3385 0.0583 0.4388 0.0101 0.4667 :VZZ003: EFG INSIDE SPHERE 3 = -0.968011 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.578340200 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324643287 Ry :2S 001: 2S -431.307414720 Ry :2PP001: 2P* -406.200047111 Ry :2P 001: 2P -378.142126513 Ry :3S 001: 3S -90.231831540 Ry :3PP001: 3P* -79.698976792 Ry :3P 001: 3P -74.275548928 Ry :3DD001: 3D* -55.806149455 Ry :3D 001: 3D -54.650142572 Ry :4S 001: 4S -16.877061595 Ry :4PP001: 4P* -13.048962396 Ry :4P 001: 4P -11.918799393 Ry :4DD001: 4D* -5.669034594 Ry :4D 001: 4D -5.476965016 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247430767 Ry :2S 002: 2S -59.168874498 Ry :2PP002: 2P* -50.871379442 Ry :2P 002: 2P -49.953931576 Ry :3S 002: 3S -5.840103572 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.685 0.000 0.000 -413.685 :1S 003: 1S -860.109714727 Ry :2S 003: 2S -108.241972493 Ry :2PP003: 2P* -96.598599662 Ry :2P 003: 2P -93.911305170 Ry :3S 003: 3S -12.997299553 Ry :3PP003: 3P* -9.086243237 Ry :3P 003: 3P -8.717161531 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576236 0.000000 485343.563778 485746.140015 :RTO002: 2 5.842433 0.000000 15302.874606 15308.717039 :RTO003: 3 41.041713 0.000000 36570.224854 36611.266567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2212638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0588616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7930344 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003438 :DIS : CHARGE DISTANCE ( 0.0007633 for atom 2 spin 1) 0.0004553 :BIG check (qbig,qrms,qtot) 0.254D-03 0.375D-03 0.455D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11279 DISTAN 0.0000958 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0001940 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 1.0419 Expected 0.5369 Next 0.3872 All 1.1258 :INFO : Bounds 0.421D-01 0.200D+00 0.258D+00 0.421D-01 :DIRM : MEMORY 4/8 RESCALE 3.670 RED 1.042 PRED 0.537 NEXT 0.387 :INFO : DMIXM and Projections 0.421D-01 0.387D+00 :DIRP : |BROYD|= 0.366D-03 |PRATT|= 0.778D-04 ANGLE= 16.5 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.381D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958812 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.863 0.000 0.000 95.863 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.863 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.863000000 partial forces ------- BFA.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18007E+00 :EFG001: EFG = -8.61494 *10**21 V / m**2 V20 TOT/SRF= -7.46076 -0.04340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30747 0.00000 0.00000 4.30747 0.00000 0.00000 0.00000 4.30747 0.00000 0.00000 4.30747 0.00000 0.00000 0.00000 -8.61494 0.00000 0.00000 -8.61494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52394E+00 :EFG002: EFG = 1.07237 *10**21 V / m**2 V20 TOT/SRF= 0.92870 -0.02614 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53619 0.00000 0.00000 -0.53619 0.00000 0.00000 0.00000 -0.53619 0.00000 0.00000 -0.53619 0.00000 0.00000 0.00000 1.07237 0.00000 0.00000 1.07237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30088E+00 :EFG003: EFG = -0.98985 *10**21 V / m**2 V20 TOT/SRF= -0.85723 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49492 0.00000 0.00000 0.49492 0.00000 0.00000 0.00000 0.49492 0.00000 0.00000 0.49492 0.00000 0.00000 0.00000 -0.98985 0.00000 0.00000 -0.98985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 510.700 0.000 0.000 510.700 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987314E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729338E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729338E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4797848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4797848E-03 :DEN : DENSITY INTEGRALS = -12243.054936 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79187 -0.79187 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09939 -1.09939 :VZERO:v0,v0c,v0x -1.53592 -0.79187 -0.74406 v5,v5c,v5x -1.53592 -0.79187 -0.74406 :VZERY:v0,v0c,v0x -1.87450 -1.09939 -0.77511 v5,v5c,v5x -1.87450 -1.09939 -0.77511 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516443 -3.3516443 -3.3465787 -3.3465787 -3.3439683 :EIG00006: -3.3428717 -2.0038185 -2.0036790 -2.0036016 -2.0036016 :EIG00011: -2.0035873 -2.0035873 -2.0029353 -2.0028692 -2.0025475 :EIG00016: -2.0024633 -1.4590366 -0.3990099 -0.3560322 -0.3560322 :EIG00021: -0.3073777 -0.1707983 0.2060572 0.3168514 0.3313664 :EIG00026: 0.3313664 0.3794314 0.3922617 0.3922617 0.4761671 :EIG00031: 0.4848890 0.5276220 0.5407051 0.5407051 0.5722606 :EIG00036: 0.6227897 0.7287581 0.7391042 0.7391042 0.7964277 :EIG00041: 0.8582937 0.8919874 0.9173118 0.9656712 0.9656712 :EIG00046: 0.9801593 1.1268436 1.1268436 1.1380875 1.1577691 :EIG00051: 1.1855248 1.1860219 1.1885002 1.1885002 1.2399378 :EIG00056: 1.2399378 1.2904438 1.4067197 1.4067197 1.4821347 :EIG00061: 1.5311315 1.5606322 1.5680799 1.5760267 1.5760267 :EIG00066: 1.6394000 1.9015498 1.9039168 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322574 0.353516 2.00000000 :BAN00027: 27 0.338968 0.383168 2.00000000 :BAN00028: 28 0.354896 0.417035 2.00000000 :BAN00029: 29 0.390143 0.440719 2.00000000 :BAN00030: 30 0.427711 0.482086 2.00000000 :BAN00031: 31 0.436373 0.508877 2.00000000 :BAN00032: 32 0.448695 0.527786 2.00000000 :BAN00033: 33 0.477951 0.554046 1.93673262 :BAN00034: 34 0.487972 0.554279 1.88073441 :BAN00035: 35 0.513919 0.614405 0.11891461 :BAN00036: 36 0.519285 0.643946 0.06361836 :BAN00037: 37 0.589379 0.728758 0.00000000 :BAN00038: 38 0.597648 0.739104 0.00000000 :BAN00039: 39 0.705125 0.849427 0.00000000 :BAN00040: 40 0.772729 0.899350 0.00000000 :BAN00041: 41 0.858294 0.952981 0.00000000 Energy to separate low and high energystates: 0.14551 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03160 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60529 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4511 4.7711 -0.3730 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1993 0.4041 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545292 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061051 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4231 6.2253 0.0264 2.1214 4.3017 0.0000 1.3035 1.2893 1.1804 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0710 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3612 0.3545 6.1543 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.118632 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793447 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3621 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0705 0.3477 1.5599 0.3386 0.0583 0.4388 0.0101 0.4666 :VZZ003: EFG INSIDE SPHERE 3 = -0.978423 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580389146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324569206 Ry :2S 001: 2S -431.307341041 Ry :2PP001: 2P* -406.199973346 Ry :2P 001: 2P -378.142052778 Ry :3S 001: 3S -90.231758808 Ry :3PP001: 3P* -79.698904011 Ry :3P 001: 3P -74.275476204 Ry :3DD001: 3D* -55.806076586 Ry :3D 001: 3D -54.650069722 Ry :4S 001: 4S -16.876990626 Ry :4PP001: 4P* -13.048891531 Ry :4P 001: 4P -11.918728652 Ry :4DD001: 4D* -5.668964188 Ry :4D 001: 4D -5.476894657 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247530168 Ry :2S 002: 2S -59.168977379 Ry :2PP002: 2P* -50.871481717 Ry :2P 002: 2P -49.954033906 Ry :3S 002: 3S -5.840213473 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 414.261 0.000 0.000 -414.261 :1S 003: 1S -860.109687608 Ry :2S 003: 2S -108.241948747 Ry :2PP003: 2P* -96.598575470 Ry :2P 003: 2P -93.911281039 Ry :3S 003: 3S -12.997279190 Ry :3PP003: 3P* -9.086223002 Ry :3P 003: 3P -8.717141389 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.554757 0.000000 485343.563419 485746.118177 :RTO002: 2 5.842792 0.000000 15302.874551 15308.717343 :RTO003: 3 41.039833 0.000000 36570.224679 36611.264512 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926399 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003426 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000736 :DIS : CHARGE DISTANCE ( 0.0003426 for atom 2 spin 1) 0.0001972 :BIG check (qbig,qrms,qtot) 0.114D-03 0.164D-03 0.197D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11289 DISTAN 0.0000621 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000868 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.5570 Expected 0.3872 Next 0.3251 All 0.4575 :INFO : Bounds 0.843D-01 0.200D+00 0.308D+00 0.843D-01 :DIRM : MEMORY 5/8 RESCALE 3.637 RED 0.557 PRED 0.387 NEXT 0.325 :INFO : DMIXM and Projections 0.843D-01 0.325D+00 :DIRP : |BROYD|= 0.696D-03 |PRATT|= 0.100D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.189D-02 |PRATT|= 0.349D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690302 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 96.439 0.000 0.000 96.439 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 96.439 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 96.439000000 partial forces ------- BFA.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18003E+00 :EFG001: EFG = -8.60222 *10**21 V / m**2 V20 TOT/SRF= -7.44974 -0.04343 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30111 0.00000 0.00000 4.30111 0.00000 0.00000 0.00000 4.30111 0.00000 0.00000 4.30111 0.00000 0.00000 0.00000 -8.60222 0.00000 0.00000 -8.60222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52399E+00 :EFG002: EFG = 1.06901 *10**21 V / m**2 V20 TOT/SRF= 0.92579 -0.02607 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53450 0.00000 0.00000 -0.53450 0.00000 0.00000 0.00000 -0.53450 0.00000 0.00000 -0.53450 0.00000 0.00000 0.00000 1.06901 0.00000 0.00000 1.06901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.98837 *10**21 V / m**2 V20 TOT/SRF= -0.85595 -0.00886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49419 0.00000 0.00000 0.49419 0.00000 0.00000 0.00000 0.49419 0.00000 0.00000 0.49419 0.00000 0.00000 0.00000 -0.98837 0.00000 0.00000 -0.98837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.034 0.000 0.000 508.034 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988149E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988149E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3725566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3725566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4796017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4796017E-03 :DEN : DENSITY INTEGRALS = -12243.052293 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79193 -0.79193 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09940 -1.09940 :VZERO:v0,v0c,v0x -1.53599 -0.79193 -0.74405 v5,v5c,v5x -1.53599 -0.79193 -0.74405 :VZERY:v0,v0c,v0x -1.87451 -1.09940 -0.77510 v5,v5c,v5x -1.87451 -1.09940 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516245 -3.3516245 -3.3465590 -3.3465590 -3.3439598 :EIG00006: -3.3428632 -2.0037887 -2.0036492 -2.0035732 -2.0035732 :EIG00011: -2.0035589 -2.0035589 -2.0029052 -2.0028391 -2.0025196 :EIG00016: -2.0024354 -1.4590939 -0.3990463 -0.3560886 -0.3560886 :EIG00021: -0.3073463 -0.1707781 0.2060606 0.3168763 0.3313910 :EIG00026: 0.3313910 0.3794666 0.3922891 0.3922891 0.4761703 :EIG00031: 0.4849033 0.5276478 0.5407228 0.5407228 0.5722893 :EIG00036: 0.6227525 0.7287652 0.7391092 0.7391092 0.7964384 :EIG00041: 0.8582718 0.8919942 0.9173348 0.9656579 0.9656579 :EIG00046: 0.9801106 1.1267885 1.1267885 1.1380906 1.1577131 :EIG00051: 1.1854875 1.1859674 1.1884542 1.1884542 1.2399458 :EIG00056: 1.2399458 1.2904251 1.4067113 1.4067113 1.4821467 :EIG00061: 1.5311237 1.5606359 1.5681032 1.5760046 1.5760046 :EIG00066: 1.6393788 1.9015620 1.9039257 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322598 0.353533 2.00000000 :BAN00027: 27 0.338992 0.383194 2.00000000 :BAN00028: 28 0.354914 0.417061 2.00000000 :BAN00029: 29 0.390171 0.440749 2.00000000 :BAN00030: 30 0.427735 0.482101 2.00000000 :BAN00031: 31 0.436400 0.508870 2.00000000 :BAN00032: 32 0.448707 0.527812 2.00000000 :BAN00033: 33 0.477967 0.554049 1.93671089 :BAN00034: 34 0.487986 0.554300 1.88073982 :BAN00035: 35 0.513937 0.614400 0.11892839 :BAN00036: 36 0.519303 0.643940 0.06362090 :BAN00037: 37 0.589399 0.728765 0.00000000 :BAN00038: 38 0.597669 0.739109 0.00000000 :BAN00039: 39 0.705139 0.849424 0.00000000 :BAN00040: 40 0.772693 0.899329 0.00000000 :BAN00041: 41 0.858272 0.952965 0.00000000 Energy to separate low and high energystates: 0.14553 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1994 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545644 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2252 0.0264 2.1214 4.3017 0.0000 1.3035 1.2892 1.1804 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3612 0.3545 6.1542 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.116533 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793422 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3622 9.9607 -2.0031 0.0004 -1.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5599 0.3386 0.0583 0.4388 0.0101 0.4666 :VZZ003: EFG INSIDE SPHERE 3 = -0.978983 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579425151 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324659479 Ry :2S 001: 2S -431.307428291 Ry :2PP001: 2P* -406.200061164 Ry :2P 001: 2P -378.142140396 Ry :3S 001: 3S -90.231841210 Ry :3PP001: 3P* -79.698986661 Ry :3P 001: 3P -74.275558580 Ry :3DD001: 3D* -55.806159627 Ry :3D 001: 3D -54.650152672 Ry :4S 001: 4S -16.877065387 Ry :4PP001: 4P* -13.048965894 Ry :4P 001: 4P -11.918802532 Ry :4DD001: 4D* -5.669036791 Ry :4D 001: 4D -5.476967078 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247591406 Ry :2S 002: 2S -59.169008550 Ry :2PP002: 2P* -50.871517268 Ry :2P 002: 2P -49.954069061 Ry :3S 002: 3S -5.840199282 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.687 0.000 0.000 -412.687 :1S 003: 1S -860.109668386 Ry :2S 003: 2S -108.241929639 Ry :2PP003: 2P* -96.598556655 Ry :2P 003: 2P -93.911262187 Ry :3S 003: 3S -12.997250185 Ry :3PP003: 3P* -9.086193957 Ry :3P 003: 3P -8.717112161 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.558698 0.000000 485343.565082 485746.123780 :RTO002: 2 5.842558 0.000000 15302.875659 15308.718218 :RTO003: 3 41.039187 0.000000 36570.224918 36611.264105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600001 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690302 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001258 :DIS : CHARGE DISTANCE ( 0.0002503 for atom 2 spin 1) 0.0001579 :BIG check (qbig,qrms,qtot) 0.834D-04 0.126D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11295 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000565 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.5622 Expected 0.3251 Next 0.2653 All 0.6364 :INFO : Bounds 0.132D+00 0.200D+00 0.377D+00 0.132D+00 :DIRM : MEMORY 6/8 RESCALE 3.700 RED 0.562 PRED 0.325 NEXT 0.265 :INFO : DMIXM and Projections 0.132D+00 0.265D+00 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.731D-04 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.838D-03 |PRATT|= 0.349D-03 ANGLE= 75.3 DEGREES MSEC1 MIXING SCHEME WITH 0.132 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.347 0.000 0.000 95.347 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.347 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.347000000 partial forces ------- BFA.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59628 *10**21 V / m**2 V20 TOT/SRF= -7.44459 -0.04344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29814 0.00000 0.00000 4.29814 0.00000 0.00000 0.00000 4.29814 0.00000 0.00000 4.29814 0.00000 0.00000 0.00000 -8.59628 0.00000 0.00000 -8.59628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52401E+00 :EFG002: EFG = 1.06677 *10**21 V / m**2 V20 TOT/SRF= 0.92385 -0.02604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53339 0.00000 0.00000 -0.53339 0.00000 0.00000 0.00000 -0.53339 0.00000 0.00000 -0.53339 0.00000 0.00000 0.00000 1.06677 0.00000 0.00000 1.06677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.98771 *10**21 V / m**2 V20 TOT/SRF= -0.85538 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49385 0.00000 0.00000 0.49385 0.00000 0.00000 0.00000 0.49385 0.00000 0.00000 0.49385 0.00000 0.00000 0.00000 -0.98771 0.00000 0.00000 -0.98771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.063 0.000 0.000 507.063 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988517E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4795171E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4795171E-03 :DEN : DENSITY INTEGRALS = -12243.050748 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74405 v5,v5c,v5x -1.53601 -0.79196 -0.74405 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516229 -3.3516229 -3.3465575 -3.3465575 -3.3439602 :EIG00006: -3.3428637 -2.0037860 -2.0036466 -2.0035712 -2.0035712 :EIG00011: -2.0035569 -2.0035569 -2.0029024 -2.0028363 -2.0025178 :EIG00016: -2.0024336 -1.4591111 -0.3990571 -0.3561059 -0.3561059 :EIG00021: -0.3073374 -0.1707729 0.2060604 0.3168823 0.3313972 :EIG00026: 0.3313972 0.3794752 0.3922967 0.3922967 0.4761693 :EIG00031: 0.4849057 0.5276518 0.5407264 0.5407264 0.5722947 :EIG00036: 0.6227407 0.7287655 0.7391085 0.7391085 0.7964418 :EIG00041: 0.8582645 0.8919961 0.9173408 0.9656540 0.9656540 :EIG00046: 0.9800950 1.1267714 1.1267714 1.1380915 1.1576965 :EIG00051: 1.1854767 1.1859511 1.1884407 1.1884407 1.2399477 :EIG00056: 1.2399477 1.2904176 1.4067090 1.4067090 1.4821501 :EIG00061: 1.5311213 1.5606372 1.5681097 1.5759976 1.5759976 :EIG00066: 1.6393725 1.9015667 1.9039287 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322604 0.353538 2.00000000 :BAN00027: 27 0.338999 0.383201 2.00000000 :BAN00028: 28 0.354918 0.417068 2.00000000 :BAN00029: 29 0.390179 0.440756 2.00000000 :BAN00030: 30 0.427740 0.482104 2.00000000 :BAN00031: 31 0.436408 0.508867 2.00000000 :BAN00032: 32 0.448709 0.527816 2.00000000 :BAN00033: 33 0.477970 0.554048 1.93670301 :BAN00034: 34 0.487988 0.554304 1.88074102 :BAN00035: 35 0.513939 0.614396 0.11893347 :BAN00036: 36 0.519306 0.643937 0.06362250 :BAN00037: 37 0.589403 0.728765 0.00000000 :BAN00038: 38 0.597672 0.739108 0.00000000 :BAN00039: 39 0.705142 0.849423 0.00000000 :BAN00040: 40 0.772682 0.899322 0.00000000 :BAN00041: 41 0.858264 0.952959 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1994 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545728 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2252 0.0264 2.1214 4.3017 0.0000 1.3035 1.2892 1.1804 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1542 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.116349 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5599 0.3386 0.0583 0.4388 0.0101 0.4666 :VZZ003: EFG INSIDE SPHERE 3 = -0.979220 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579353362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324683209 Ry :2S 001: 2S -431.307451507 Ry :2PP001: 2P* -406.200084460 Ry :2P 001: 2P -378.142163663 Ry :3S 001: 3S -90.231863829 Ry :3PP001: 3P* -79.699009313 Ry :3P 001: 3P -74.275581194 Ry :3DD001: 3D* -55.806182320 Ry :3D 001: 3D -54.650175353 Ry :4S 001: 4S -16.877086799 Ry :4PP001: 4P* -13.048987229 Ry :4P 001: 4P -11.918823777 Ry :4DD001: 4D* -5.669057765 Ry :4D 001: 4D -5.476988016 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247627066 Ry :2S 002: 2S -59.169030542 Ry :2PP002: 2P* -50.871541283 Ry :2P 002: 2P -49.954092893 Ry :3S 002: 3S -5.840199255 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.108 0.000 0.000 -412.108 :1S 003: 1S -860.109674026 Ry :2S 003: 2S -108.241934579 Ry :2PP003: 2P* -96.598561866 Ry :2P 003: 2P -93.911267362 Ry :3S 003: 3S -12.997248299 Ry :3PP003: 3P* -9.086191995 Ry :3P 003: 3P -8.717110057 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559788 0.000000 485343.565350 485746.125138 :RTO002: 2 5.842468 0.000000 15302.876186 15308.718654 :RTO003: 3 41.039056 0.000000 36570.225111 36611.264167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002453 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001422 :DIS : CHARGE DISTANCE ( 0.0002453 for atom 2 spin 1) 0.0001575 :BIG check (qbig,qrms,qtot) 0.818D-04 0.127D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11301 DISTAN 0.0000248 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000557 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.9313 Expected 0.2653 Next 0.1040 All 0.9811 :INFO : Bounds 0.135D+00 0.200D+00 0.961D+00 0.135D+00 :DIRM : MEMORY 7/8 RESCALE 3.771 RED 0.931 PRED 0.265 NEXT 0.104 :INFO : DMIXM and Projections 0.135D+00 0.104D+00 :DIRP : |BROYD|= 0.107D-03 |PRATT|= 0.663D-04 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.349D-03 ANGLE= 61.7 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261455 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690246 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596713 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.955 0.000 0.000 94.955 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.955 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.955000000 partial forces ------- BFA.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18002E+00 :EFG001: EFG = -8.59456 *10**21 V / m**2 V20 TOT/SRF= -7.44311 -0.04344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29728 0.00000 0.00000 4.29728 0.00000 0.00000 0.00000 4.29728 0.00000 0.00000 4.29728 0.00000 0.00000 0.00000 -8.59456 0.00000 0.00000 -8.59456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52401E+00 :EFG002: EFG = 1.06496 *10**21 V / m**2 V20 TOT/SRF= 0.92228 -0.02604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53248 0.00000 0.00000 -0.53248 0.00000 0.00000 0.00000 -0.53248 0.00000 0.00000 -0.53248 0.00000 0.00000 0.00000 1.06496 0.00000 0.00000 1.06496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.98784 *10**21 V / m**2 V20 TOT/SRF= -0.85550 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49392 0.00000 0.00000 0.49392 0.00000 0.00000 0.00000 0.49392 0.00000 0.00000 0.49392 0.00000 0.00000 0.00000 -0.98784 0.00000 0.00000 -0.98784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.186 0.000 0.000 507.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988615E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794960E-03 :DEN : DENSITY INTEGRALS = -12243.050406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79195 -0.79195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79195 -0.74405 v5,v5c,v5x -1.53601 -0.79195 -0.74405 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516161 -3.3516161 -3.3465506 -3.3465506 -3.3439481 :EIG00006: -3.3428516 -2.0038065 -2.0036670 -2.0035916 -2.0035916 :EIG00011: -2.0035773 -2.0035773 -2.0029228 -2.0028567 -2.0025381 :EIG00016: -2.0024539 -1.4591061 -0.3990541 -0.3561019 -0.3561019 :EIG00021: -0.3073430 -0.1707785 0.2060590 0.3168834 0.3313998 :EIG00026: 0.3313998 0.3794800 0.3922956 0.3922956 0.4761758 :EIG00031: 0.4849140 0.5276571 0.5407323 0.5407323 0.5723007 :EIG00036: 0.6227419 0.7287627 0.7391084 0.7391084 0.7964401 :EIG00041: 0.8582659 0.8919988 0.9173423 0.9656556 0.9656556 :EIG00046: 0.9800966 1.1267758 1.1267758 1.1380923 1.1577017 :EIG00051: 1.1854823 1.1859563 1.1884460 1.1884460 1.2399461 :EIG00056: 1.2399461 1.2904164 1.4067108 1.4067108 1.4821486 :EIG00061: 1.5311223 1.5606363 1.5681091 1.5760008 1.5760008 :EIG00066: 1.6393757 1.9015677 1.9039296 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322607 0.353535 2.00000000 :BAN00027: 27 0.339000 0.383200 2.00000000 :BAN00028: 28 0.354919 0.417074 2.00000000 :BAN00029: 29 0.390178 0.440761 2.00000000 :BAN00030: 30 0.427744 0.482112 2.00000000 :BAN00031: 31 0.436414 0.508869 2.00000000 :BAN00032: 32 0.448712 0.527821 2.00000000 :BAN00033: 33 0.477978 0.554051 1.93669435 :BAN00034: 34 0.487995 0.554310 1.88073415 :BAN00035: 35 0.513947 0.614398 0.11894030 :BAN00036: 36 0.519308 0.643938 0.06363120 :BAN00037: 37 0.589410 0.728763 0.00000000 :BAN00038: 38 0.597678 0.739108 0.00000000 :BAN00039: 39 0.705142 0.849425 0.00000000 :BAN00040: 40 0.772684 0.899324 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1994 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545592 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060785 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2251 0.0264 2.1214 4.3017 0.0000 1.3034 1.2892 1.1804 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1541 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.118121 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793461 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4666 :VZZ003: EFG INSIDE SPHERE 3 = -0.979399 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579579874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324665356 Ry :2S 001: 2S -431.307435003 Ry :2PP001: 2P* -406.200067669 Ry :2P 001: 2P -378.142146970 Ry :3S 001: 3S -90.231849952 Ry :3PP001: 3P* -79.698995306 Ry :3P 001: 3P -74.275567328 Ry :3DD001: 3D* -55.806168087 Ry :3D 001: 3D -54.650161168 Ry :4S 001: 4S -16.877076538 Ry :4PP001: 4P* -13.048977127 Ry :4P 001: 4P -11.918813878 Ry :4DD001: 4D* -5.669048328 Ry :4D 001: 4D -5.476978648 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247623256 Ry :2S 002: 2S -59.169024264 Ry :2PP002: 2P* -50.871535375 Ry :2P 002: 2P -49.954086952 Ry :3S 002: 3S -5.840190466 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.180 0.000 0.000 -412.180 :1S 003: 1S -860.109700238 Ry :2S 003: 2S -108.241959680 Ry :2PP003: 2P* -96.598587170 Ry :2P 003: 2P -93.911292638 Ry :3S 003: 3S -12.997269491 Ry :3PP003: 3P* -9.086213069 Ry :3P 003: 3P -8.717131022 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559422 0.000000 485343.564574 485746.123996 :RTO002: 2 5.842428 0.000000 15302.876221 15308.718649 :RTO003: 3 41.039388 0.000000 36570.225258 36611.264646 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200631 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261455 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690246 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596713 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000850 :DIS : CHARGE DISTANCE ( 0.0001712 for atom 2 spin 1) 0.0001051 :BIG check (qbig,qrms,qtot) 0.571D-04 0.856D-04 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11307 DISTAN 0.0000184 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000379 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.7117 Expected 0.1040 Next 0.0981 All 0.6836 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.815 RED 0.712 PRED 0.104 NEXT 0.098 :INFO : DMIXM and Projections 0.200D+00 0.981D-01 :DIRP : |BROYD|= 0.335D-04 |PRATT|= 0.736D-04 ANGLE= 48.3 DEGREES :DIRB : |BROYD|= 0.838D-04 |PRATT|= 0.354D-03 ANGLE= 64.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596771 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.006 0.000 0.000 95.006 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.006 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.006000000 partial forces ------- BFA.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18002E+00 :EFG001: EFG = -8.59405 *10**21 V / m**2 V20 TOT/SRF= -7.44267 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29703 0.00000 0.00000 4.29703 0.00000 0.00000 0.00000 4.29703 0.00000 0.00000 4.29703 0.00000 0.00000 0.00000 -8.59405 0.00000 0.00000 -8.59405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52401E+00 :EFG002: EFG = 1.06476 *10**21 V / m**2 V20 TOT/SRF= 0.92211 -0.02604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53238 0.00000 0.00000 -0.53238 0.00000 0.00000 0.00000 -0.53238 0.00000 0.00000 -0.53238 0.00000 0.00000 0.00000 1.06476 0.00000 0.00000 1.06476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.98828 *10**21 V / m**2 V20 TOT/SRF= -0.85588 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49414 0.00000 0.00000 0.49414 0.00000 0.00000 0.00000 0.49414 0.00000 0.00000 0.49414 0.00000 0.00000 0.00000 -0.98828 0.00000 0.00000 -0.98828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.282 0.000 0.000 507.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988650E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723069E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794894E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794894E-03 :DEN : DENSITY INTEGRALS = -12243.050599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79195 -0.79195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79195 -0.74405 v5,v5c,v5x -1.53601 -0.79195 -0.74405 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516126 -3.3516126 -3.3465472 -3.3465472 -3.3439442 :EIG00006: -3.3428476 -2.0038080 -2.0036686 -2.0035929 -2.0035929 :EIG00011: -2.0035786 -2.0035786 -2.0029244 -2.0028583 -2.0025394 :EIG00016: -2.0024551 -1.4591058 -0.3990542 -0.3561019 -0.3561019 :EIG00021: -0.3073439 -0.1707796 0.2060594 0.3168847 0.3314012 :EIG00026: 0.3314012 0.3794828 0.3922958 0.3922958 0.4761781 :EIG00031: 0.4849168 0.5276601 0.5407346 0.5407346 0.5723040 :EIG00036: 0.6227416 0.7287629 0.7391090 0.7391090 0.7964399 :EIG00041: 0.8582661 0.8919997 0.9173433 0.9656557 0.9656557 :EIG00046: 0.9800964 1.1267761 1.1267761 1.1380924 1.1577019 :EIG00051: 1.1854830 1.1859566 1.1884463 1.1884463 1.2399460 :EIG00056: 1.2399460 1.2904166 1.4067112 1.4067112 1.4821484 :EIG00061: 1.5311225 1.5606360 1.5681095 1.5760014 1.5760014 :EIG00066: 1.6393762 1.9015679 1.9039303 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322608 0.353535 2.00000000 :BAN00027: 27 0.339002 0.383200 2.00000000 :BAN00028: 28 0.354920 0.417076 2.00000000 :BAN00029: 29 0.390179 0.440764 2.00000000 :BAN00030: 30 0.427746 0.482114 2.00000000 :BAN00031: 31 0.436416 0.508870 2.00000000 :BAN00032: 32 0.448713 0.527825 2.00000000 :BAN00033: 33 0.477981 0.554053 1.93669216 :BAN00034: 34 0.487998 0.554312 1.88073246 :BAN00035: 35 0.513950 0.614400 0.11894217 :BAN00036: 36 0.519310 0.643939 0.06363321 :BAN00037: 37 0.589413 0.728763 0.00000000 :BAN00038: 38 0.597681 0.739109 0.00000000 :BAN00039: 39 0.705143 0.849426 0.00000000 :BAN00040: 40 0.772684 0.899324 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1994 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545515 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2251 0.0264 2.1214 4.3017 0.0000 1.3034 1.2892 1.1804 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1541 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.118329 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793473 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4666 :VZZ003: EFG INSIDE SPHERE 3 = -0.979385 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579528514 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324663597 Ry :2S 001: 2S -431.307433339 Ry :2PP001: 2P* -406.200065979 Ry :2P 001: 2P -378.142145289 Ry :3S 001: 3S -90.231848545 Ry :3PP001: 3P* -79.698993885 Ry :3P 001: 3P -74.275565922 Ry :3DD001: 3D* -55.806166643 Ry :3D 001: 3D -54.650159729 Ry :4S 001: 4S -16.877075561 Ry :4PP001: 4P* -13.048976172 Ry :4P 001: 4P -11.918812950 Ry :4DD001: 4D* -5.669047462 Ry :4D 001: 4D -5.476977791 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247620990 Ry :2S 002: 2S -59.169021488 Ry :2PP002: 2P* -50.871532686 Ry :2P 002: 2P -49.954084255 Ry :3S 002: 3S -5.840186793 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.242 0.000 0.000 -412.242 :1S 003: 1S -860.109697517 Ry :2S 003: 2S -108.241957854 Ry :2PP003: 2P* -96.598585142 Ry :2P 003: 2P -93.911290637 Ry :3S 003: 3S -12.997270814 Ry :3PP003: 3P* -9.086214403 Ry :3P 003: 3P -8.717132409 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559414 0.000000 485343.564492 485746.123906 :RTO002: 2 5.842414 0.000000 15302.876229 15308.718644 :RTO003: 3 41.039452 0.000000 36570.225167 36611.264618 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596771 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001444 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000672 :DIS : CHARGE DISTANCE ( 0.0001444 for atom 2 spin 1) 0.0000872 :BIG check (qbig,qrms,qtot) 0.481D-04 0.714D-04 0.872D-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 17.11308 DISTAN 0.0000163 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000318 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.8642 Expected 0.0981 Next 0.0403 All 0.8410 :INFO : Bounds 0.238D+00 0.200D+00 0.248D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.869 RED 0.864 PRED 0.098 NEXT 0.040 :INFO : DMIXM and Projections 0.200D+00 0.403D-01 :DIRP : |BROYD|= 0.449D-04 |PRATT|= 0.664D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.995D-04 |PRATT|= 0.298D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690287 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927324 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958933 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.040 0.000 0.000 95.040 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.040 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.040000000 partial forces ------- BFA.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59348 *10**21 V / m**2 V20 TOT/SRF= -7.44217 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29674 0.00000 0.00000 4.29674 0.00000 0.00000 0.00000 4.29674 0.00000 0.00000 4.29674 0.00000 0.00000 0.00000 -8.59348 0.00000 0.00000 -8.59348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52401E+00 :EFG002: EFG = 1.06476 *10**21 V / m**2 V20 TOT/SRF= 0.92211 -0.02604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53238 0.00000 0.00000 -0.53238 0.00000 0.00000 0.00000 -0.53238 0.00000 0.00000 -0.53238 0.00000 0.00000 0.00000 1.06476 0.00000 0.00000 1.06476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.98908 *10**21 V / m**2 V20 TOT/SRF= -0.85657 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49454 0.00000 0.00000 0.49454 0.00000 0.00000 0.00000 0.49454 0.00000 0.00000 0.49454 0.00000 0.00000 0.00000 -0.98908 0.00000 0.00000 -0.98908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.394 0.000 0.000 507.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988687E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722894E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794813E-03 :DEN : DENSITY INTEGRALS = -12243.050813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79195 -0.79195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79195 -0.74406 v5,v5c,v5x -1.53601 -0.79195 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516078 -3.3516078 -3.3465423 -3.3465423 -3.3439396 :EIG00006: -3.3428430 -2.0038090 -2.0036695 -2.0035935 -2.0035935 :EIG00011: -2.0035792 -2.0035792 -2.0029253 -2.0028592 -2.0025399 :EIG00016: -2.0024556 -1.4591064 -0.3990548 -0.3561026 -0.3561026 :EIG00021: -0.3073445 -0.1707805 0.2060601 0.3168870 0.3314032 :EIG00026: 0.3314032 0.3794869 0.3922965 0.3922965 0.4761810 :EIG00031: 0.4849203 0.5276646 0.5407377 0.5407377 0.5723087 :EIG00036: 0.6227409 0.7287634 0.7391099 0.7391099 0.7964397 :EIG00041: 0.8582661 0.8920007 0.9173450 0.9656557 0.9656557 :EIG00046: 0.9800956 1.1267757 1.1267757 1.1380925 1.1577013 :EIG00051: 1.1854831 1.1859563 1.1884460 1.1884460 1.2399462 :EIG00056: 1.2399462 1.2904169 1.4067115 1.4067115 1.4821482 :EIG00061: 1.5311227 1.5606355 1.5681103 1.5760019 1.5760019 :EIG00066: 1.6393765 1.9015683 1.9039312 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322610 0.353535 2.00000000 :BAN00027: 27 0.339003 0.383201 2.00000000 :BAN00028: 28 0.354922 0.417079 2.00000000 :BAN00029: 29 0.390179 0.440768 2.00000000 :BAN00030: 30 0.427749 0.482118 2.00000000 :BAN00031: 31 0.436419 0.508871 2.00000000 :BAN00032: 32 0.448716 0.527829 2.00000000 :BAN00033: 33 0.477984 0.554055 1.93668977 :BAN00034: 34 0.488001 0.554315 1.88073099 :BAN00035: 35 0.513954 0.614401 0.11894415 :BAN00036: 36 0.519313 0.643940 0.06363509 :BAN00037: 37 0.589417 0.728763 0.00000000 :BAN00038: 38 0.597685 0.739110 0.00000000 :BAN00039: 39 0.705144 0.849427 0.00000000 :BAN00040: 40 0.772683 0.899324 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1994 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545419 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2250 0.0264 2.1214 4.3017 0.0000 1.3034 1.2892 1.1804 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1541 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.118337 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793487 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4667 :VZZ003: EFG INSIDE SPHERE 3 = -0.979347 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579437579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324663840 Ry :2S 001: 2S -431.307433499 Ry :2PP001: 2P* -406.200066147 Ry :2P 001: 2P -378.142145453 Ry :3S 001: 3S -90.231848690 Ry :3PP001: 3P* -79.698994031 Ry :3P 001: 3P -74.275566068 Ry :3DD001: 3D* -55.806166787 Ry :3D 001: 3D -54.650159873 Ry :4S 001: 4S -16.877075793 Ry :4PP001: 4P* -13.048976410 Ry :4P 001: 4P -11.918813197 Ry :4DD001: 4D* -5.669047727 Ry :4D 001: 4D -5.476978059 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247618081 Ry :2S 002: 2S -59.169017935 Ry :2PP002: 2P* -50.871529243 Ry :2P 002: 2P -49.954080802 Ry :3S 002: 3S -5.840181969 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.316 0.000 0.000 -412.316 :1S 003: 1S -860.109693818 Ry :2S 003: 2S -108.241955028 Ry :2PP003: 2P* -96.598582109 Ry :2P 003: 2P -93.911287631 Ry :3S 003: 3S -12.997271449 Ry :3PP003: 3P* -9.086215056 Ry :3P 003: 3P -8.717133123 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559464 0.000000 485343.564490 485746.123954 :RTO002: 2 5.842397 0.000000 15302.876243 15308.718640 :RTO003: 3 41.039511 0.000000 36570.225065 36611.264576 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2201311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690251 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926800 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690287 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927324 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001107 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000482 :DIS : CHARGE DISTANCE ( 0.0001107 for atom 2 spin 1) 0.0000661 :BIG check (qbig,qrms,qtot) 0.369D-04 0.542D-04 0.661D-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 17.11308 DISTAN 0.0000137 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000244 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.8026 Expected 0.0403 Next 0.0528 All 0.7700 :INFO : Bounds 0.260D+00 0.200D+00 0.189D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.939 RED 0.803 PRED 0.040 NEXT 0.053 :INFO : DMIXM and Projections 0.200D+00 0.528D-01 :DIRP : |BROYD|= 0.484D-04 |PRATT|= 0.566D-04 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.720D-04 |PRATT|= 0.230D-03 ANGLE= 64.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.078 0.000 0.000 95.078 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.078 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.078000000 partial forces ------- BFA.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59333 *10**21 V / m**2 V20 TOT/SRF= -7.44204 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29666 0.00000 0.00000 4.29666 0.00000 0.00000 0.00000 4.29666 0.00000 0.00000 4.29666 0.00000 0.00000 0.00000 -8.59333 0.00000 0.00000 -8.59333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52401E+00 :EFG002: EFG = 1.06499 *10**21 V / m**2 V20 TOT/SRF= 0.92231 -0.02604 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53250 0.00000 0.00000 -0.53250 0.00000 0.00000 0.00000 -0.53250 0.00000 0.00000 -0.53250 0.00000 0.00000 0.00000 1.06499 0.00000 0.00000 1.06499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.98997 *10**21 V / m**2 V20 TOT/SRF= -0.85734 -0.00886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49499 0.00000 0.00000 0.49499 0.00000 0.00000 0.00000 0.49499 0.00000 0.00000 0.49499 0.00000 0.00000 0.00000 -0.98997 0.00000 0.00000 -0.98997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.457 0.000 0.000 507.457 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988684E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794778E-03 :DEN : DENSITY INTEGRALS = -12243.050849 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79195 -0.79195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79195 -0.74406 v5,v5c,v5x -1.53601 -0.79195 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516037 -3.3516037 -3.3465383 -3.3465383 -3.3439364 :EIG00006: -3.3428398 -2.0038106 -2.0036712 -2.0035948 -2.0035948 :EIG00011: -2.0035805 -2.0035805 -2.0029269 -2.0028608 -2.0025410 :EIG00016: -2.0024568 -1.4591070 -0.3990554 -0.3561033 -0.3561033 :EIG00021: -0.3073446 -0.1707810 0.2060608 0.3168890 0.3314048 :EIG00026: 0.3314048 0.3794904 0.3922972 0.3922972 0.4761830 :EIG00031: 0.4849229 0.5276684 0.5407400 0.5407400 0.5723126 :EIG00036: 0.6227403 0.7287641 0.7391106 0.7391106 0.7964397 :EIG00041: 0.8582661 0.8920014 0.9173465 0.9656557 0.9656557 :EIG00046: 0.9800949 1.1267752 1.1267752 1.1380924 1.1577006 :EIG00051: 1.1854830 1.1859557 1.1884455 1.1884455 1.2399464 :EIG00056: 1.2399464 1.2904171 1.4067117 1.4067117 1.4821483 :EIG00061: 1.5311229 1.5606351 1.5681110 1.5760021 1.5760021 :EIG00066: 1.6393767 1.9015684 1.9039318 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322611 0.353535 2.00000000 :BAN00027: 27 0.339005 0.383202 2.00000000 :BAN00028: 28 0.354923 0.417082 2.00000000 :BAN00029: 29 0.390180 0.440772 2.00000000 :BAN00030: 30 0.427751 0.482121 2.00000000 :BAN00031: 31 0.436422 0.508872 2.00000000 :BAN00032: 32 0.448718 0.527833 2.00000000 :BAN00033: 33 0.477987 0.554056 1.93668827 :BAN00034: 34 0.488004 0.554317 1.88073055 :BAN00035: 35 0.513957 0.614402 0.11894523 :BAN00036: 36 0.519315 0.643941 0.06363595 :BAN00037: 37 0.589420 0.728764 0.00000000 :BAN00038: 38 0.597688 0.739111 0.00000000 :BAN00039: 39 0.705145 0.849427 0.00000000 :BAN00040: 40 0.772683 0.899324 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1994 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545372 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2250 0.0264 2.1214 4.3017 0.0000 1.3034 1.2892 1.1804 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1540 0.4540 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.118146 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793497 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4667 :VZZ003: EFG INSIDE SPHERE 3 = -0.979304 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579380478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324665237 Ry :2S 001: 2S -431.307434671 Ry :2PP001: 2P* -406.200067349 Ry :2P 001: 2P -378.142146643 Ry :3S 001: 3S -90.231849655 Ry :3PP001: 3P* -79.698995007 Ry :3P 001: 3P -74.275567033 Ry :3DD001: 3D* -55.806167775 Ry :3D 001: 3D -54.650160857 Ry :4S 001: 4S -16.877076526 Ry :4PP001: 4P* -13.048977134 Ry :4P 001: 4P -11.918813908 Ry :4DD001: 4D* -5.669048405 Ry :4D 001: 4D -5.476978733 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247615199 Ry :2S 002: 2S -59.169014683 Ry :2PP002: 2P* -50.871526046 Ry :2P 002: 2P -49.954077600 Ry :3S 002: 3S -5.840178144 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.362 0.000 0.000 -412.362 :1S 003: 1S -860.109695498 Ry :2S 003: 2S -108.241956428 Ry :2PP003: 2P* -96.598583539 Ry :2P 003: 2P -93.911289057 Ry :3S 003: 3S -12.997272894 Ry :3PP003: 3P* -9.086216500 Ry :3P 003: 3P -8.717134569 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559515 0.000000 485343.564558 485746.124073 :RTO002: 2 5.842384 0.000000 15302.876247 15308.718631 :RTO003: 3 41.039547 0.000000 36570.225068 36611.264615 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2201620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000851 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0000851 for atom 2 spin 1) 0.0000509 :BIG check (qbig,qrms,qtot) 0.284D-04 0.416D-04 0.509D-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 17.11305 DISTAN 0.0000111 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000187 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.7893 Expected 0.0528 Next 0.1048 All 0.7716 :INFO : Bounds 0.259D+00 0.200D+00 0.955D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.993 RED 0.789 PRED 0.053 NEXT 0.105 :INFO : DMIXM and Projections 0.200D+00 0.105D+00 :DIRP : |BROYD|= 0.160D-03 |PRATT|= 0.464D-04 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.177D-03 ANGLE= 64.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261024 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.095 0.000 0.000 95.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.095000000 partial forces ------- BFA.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59310 *10**21 V / m**2 V20 TOT/SRF= -7.44184 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29655 0.00000 0.00000 4.29655 0.00000 0.00000 0.00000 4.29655 0.00000 0.00000 4.29655 0.00000 0.00000 0.00000 -8.59310 0.00000 0.00000 -8.59310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06564 *10**21 V / m**2 V20 TOT/SRF= 0.92287 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53282 0.00000 0.00000 -0.53282 0.00000 0.00000 0.00000 -0.53282 0.00000 0.00000 -0.53282 0.00000 0.00000 0.00000 1.06564 0.00000 0.00000 1.06564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.99273 *10**21 V / m**2 V20 TOT/SRF= -0.85973 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49637 0.00000 0.00000 0.49637 0.00000 0.00000 0.00000 0.49637 0.00000 0.00000 0.49637 0.00000 0.00000 0.00000 -0.99273 0.00000 0.00000 -0.99273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.606 0.000 0.000 507.606 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988646E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794695E-03 :DEN : DENSITY INTEGRALS = -12243.050963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515919 -3.3515919 -3.3465264 -3.3465264 -3.3439267 :EIG00006: -3.3428301 -2.0038153 -2.0036759 -2.0035985 -2.0035985 :EIG00011: -2.0035843 -2.0035843 -2.0029316 -2.0028655 -2.0025445 :EIG00016: -2.0024603 -1.4591085 -0.3990569 -0.3561052 -0.3561052 :EIG00021: -0.3073449 -0.1707821 0.2060628 0.3168949 0.3314096 :EIG00026: 0.3314096 0.3795006 0.3922994 0.3922994 0.4761891 :EIG00031: 0.4849304 0.5276796 0.5407470 0.5407470 0.5723242 :EIG00036: 0.6227384 0.7287658 0.7391128 0.7391128 0.7964395 :EIG00041: 0.8582660 0.8920036 0.9173508 0.9656556 0.9656556 :EIG00046: 0.9800928 1.1267738 1.1267738 1.1380922 1.1576987 :EIG00051: 1.1854829 1.1859542 1.1884443 1.1884443 1.2399468 :EIG00056: 1.2399468 1.2904177 1.4067125 1.4067125 1.4821486 :EIG00061: 1.5311234 1.5606340 1.5681133 1.5760028 1.5760028 :EIG00066: 1.6393771 1.9015687 1.9039337 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339009 0.383204 2.00000000 :BAN00028: 28 0.354928 0.417089 2.00000000 :BAN00029: 29 0.390183 0.440781 2.00000000 :BAN00030: 30 0.427758 0.482128 2.00000000 :BAN00031: 31 0.436429 0.508874 2.00000000 :BAN00032: 32 0.448724 0.527844 2.00000000 :BAN00033: 33 0.477995 0.554061 1.93668365 :BAN00034: 34 0.488012 0.554324 1.88072921 :BAN00035: 35 0.513965 0.614406 0.11894847 :BAN00036: 36 0.519322 0.643943 0.06363866 :BAN00037: 37 0.589429 0.728766 0.00000000 :BAN00038: 38 0.597696 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849428 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1995 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545252 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060612 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2249 0.0264 2.1214 4.3017 0.0000 1.3034 1.2892 1.1803 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1540 0.4541 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.117645 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793525 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4667 :VZZ003: EFG INSIDE SPHERE 3 = -0.979203 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579208521 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324668973 Ry :2S 001: 2S -431.307437770 Ry :2PP001: 2P* -406.200070527 Ry :2P 001: 2P -378.142149789 Ry :3S 001: 3S -90.231852280 Ry :3PP001: 3P* -79.698997657 Ry :3P 001: 3P -74.275569656 Ry :3DD001: 3D* -55.806170448 Ry :3D 001: 3D -54.650163522 Ry :4S 001: 4S -16.877078573 Ry :4PP001: 4P* -13.048979153 Ry :4P 001: 4P -11.918815895 Ry :4DD001: 4D* -5.669050290 Ry :4D 001: 4D -5.476980605 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247606927 Ry :2S 002: 2S -59.169005028 Ry :2PP002: 2P* -50.871516584 Ry :2P 002: 2P -49.954068121 Ry :3S 002: 3S -5.840166879 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.477 0.000 0.000 -412.477 :1S 003: 1S -860.109700845 Ry :2S 003: 2S -108.241960845 Ry :2PP003: 2P* -96.598588069 Ry :2P 003: 2P -93.911293572 Ry :3S 003: 3S -12.997277053 Ry :3PP003: 3P* -9.086220656 Ry :3P 003: 3P -8.717138723 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559660 0.000000 485343.564739 485746.124399 :RTO002: 2 5.842347 0.000000 15302.876262 15308.718609 :RTO003: 3 41.039649 0.000000 36570.225087 36611.264735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2202538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000049 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000096 for atom 2 spin 1) 0.0000067 :BIG check (qbig,qrms,qtot) 0.320D-05 0.504D-05 0.672D-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 17.11296 DISTAN 0.0000035 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.2416 Expected 0.1048 Next 0.5295 All 0.1442 :INFO : Bounds 0.400D+00 0.200D+00 0.189D+00 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 3.676 RED 0.242 PRED 0.105 NEXT 0.530 :INFO : DMIXM and Projections 0.189D+00 0.530D+00 :DIRP : |BROYD|= 0.355D-04 |PRATT|= 0.128D-04 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.447D-04 |PRATT|= 0.240D-04 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927224 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958909 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.129 0.000 0.000 95.129 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.129 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.129000000 partial forces ------- BFA.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59326 *10**21 V / m**2 V20 TOT/SRF= -7.44198 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29663 0.00000 0.00000 4.29663 0.00000 0.00000 0.00000 4.29663 0.00000 0.00000 4.29663 0.00000 0.00000 0.00000 -8.59326 0.00000 0.00000 -8.59326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06566 *10**21 V / m**2 V20 TOT/SRF= 0.92289 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53283 0.00000 0.00000 -0.53283 0.00000 0.00000 0.00000 -0.53283 0.00000 0.00000 -0.53283 0.00000 0.00000 0.00000 1.06566 0.00000 0.00000 1.06566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99321 *10**21 V / m**2 V20 TOT/SRF= -0.86014 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49660 0.00000 0.00000 0.49660 0.00000 0.00000 0.00000 0.49660 0.00000 0.00000 0.49660 0.00000 0.00000 0.00000 -0.99321 0.00000 0.00000 -0.99321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.608 0.000 0.000 507.608 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988614E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988614E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722831E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794704E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794704E-03 :DEN : DENSITY INTEGRALS = -12243.050993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515907 -3.3515907 -3.3465251 -3.3465251 -3.3439255 :EIG00006: -3.3428289 -2.0038159 -2.0036765 -2.0035990 -2.0035990 :EIG00011: -2.0035847 -2.0035847 -2.0029322 -2.0028661 -2.0025449 :EIG00016: -2.0024607 -1.4591083 -0.3990569 -0.3561051 -0.3561051 :EIG00021: -0.3073450 -0.1707822 0.2060629 0.3168955 0.3314101 :EIG00026: 0.3314101 0.3795016 0.3922996 0.3922996 0.4761899 :EIG00031: 0.4849313 0.5276808 0.5407478 0.5407478 0.5723254 :EIG00036: 0.6227383 0.7287658 0.7391130 0.7391130 0.7964395 :EIG00041: 0.8582660 0.8920039 0.9173513 0.9656557 0.9656557 :EIG00046: 0.9800927 1.1267739 1.1267739 1.1380923 1.1576987 :EIG00051: 1.1854831 1.1859543 1.1884444 1.1884444 1.2399468 :EIG00056: 1.2399468 1.2904177 1.4067127 1.4067127 1.4821487 :EIG00061: 1.5311235 1.5606339 1.5681135 1.5760030 1.5760030 :EIG00066: 1.6393773 1.9015687 1.9039338 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339010 0.383205 2.00000000 :BAN00028: 28 0.354928 0.417090 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482129 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448725 0.527845 2.00000000 :BAN00033: 33 0.477996 0.554061 1.93668293 :BAN00034: 34 0.488012 0.554324 1.88072892 :BAN00035: 35 0.513966 0.614406 0.11894896 :BAN00036: 36 0.519323 0.643944 0.06363919 :BAN00037: 37 0.589430 0.728766 0.00000000 :BAN00038: 38 0.597697 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2049 0.0238 1.6599 3.2962 0.0000 0.0393 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3392 0.1995 0.4042 0.0229 0.4537 :VZZ001: EFG INSIDE SPHERE 1 = -8.545257 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4231 6.2249 0.0264 2.1214 4.3017 0.0000 1.3034 1.2892 1.1803 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2720 0.3612 0.3545 6.1540 0.4541 0.0202 0.3767 :VZZ002: EFG INSIDE SPHERE 2 = 1.117665 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793529 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3477 1.5600 0.3386 0.0583 0.4388 0.0101 0.4667 :VZZ003: EFG INSIDE SPHERE 3 = -0.979201 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579188673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.4733666519 = 25.4333896391 sum_i Sigma_oo(i)*n(i)/2= 78.761356864 *n/2= 78.7761919761 :EORB -0.63250371188 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324668743 Ry :2S 001: 2S -431.307437486 Ry :2PP001: 2P* -406.200070239 Ry :2P 001: 2P -378.142149502 Ry :3S 001: 3S -90.231852089 Ry :3PP001: 3P* -79.698997462 Ry :3P 001: 3P -74.275569465 Ry :3DD001: 3D* -55.806170240 Ry :3D 001: 3D -54.650163316 Ry :4S 001: 4S -16.877078461 Ry :4PP001: 4P* -13.048979039 Ry :4P 001: 4P -11.918815783 Ry :4DD001: 4D* -5.669050169 Ry :4D 001: 4D -5.476980484 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247606464 Ry :2S 002: 2S -59.169004074 Ry :2PP002: 2P* -50.871515691 Ry :2P 002: 2P -49.954067223 Ry :3S 002: 3S -5.840165593 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.483 0.000 0.000 -412.483 :1S 003: 1S -860.109701390 Ry :2S 003: 2S -108.241961317 Ry :2PP003: 2P* -96.598588547 Ry :2P 003: 2P -93.911294049 Ry :3S 003: 3S -12.997277567 Ry :3PP003: 3P* -9.086221171 Ry :3P 003: 3P -8.717139240 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.559657 0.000000 485343.564735 485746.124392 :RTO002: 2 5.842343 0.000000 15302.876270 15308.718613 :RTO003: 3 41.039662 0.000000 36570.225086 36611.264749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2202646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927224 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DIS : CHARGE DISTANCE ( 0.0000026 for atom 1 spin 1) 0.0000015 :BIG check (qbig,qrms,qtot) 0.876D-06 0.113D-05 0.148D-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 17.11293 DISTAN 0.0000021 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000007 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.4783 Expected 0.5295 Next 0.3471 All 0.3926 :INFO : Bounds 0.378D+00 0.200D+00 0.288D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.105 RED 0.478 PRED 0.530 NEXT 0.347 :INFO : DMIXM and Projections 0.200D+00 0.347D+00 :DIRP : |BROYD|= 0.320D-04 |PRATT|= 0.690D-05 ANGLE= 13.3 DEGREES :DIRB : |BROYD|= 0.396D-04 |PRATT|= 0.957D-05 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690450 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.958907 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.125 0.000 0.000 95.125 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.125 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.125000000 partial forces ------- BFA.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59369 *10**21 V / m**2 V20 TOT/SRF= -7.44235 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29684 0.00000 0.00000 4.29684 0.00000 0.00000 0.00000 4.29684 0.00000 0.00000 4.29684 0.00000 0.00000 0.00000 -8.59369 0.00000 0.00000 -8.59369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06549 *10**21 V / m**2 V20 TOT/SRF= 0.92274 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53274 0.00000 0.00000 -0.53274 0.00000 0.00000 0.00000 -0.53274 0.00000 0.00000 -0.53274 0.00000 0.00000 0.00000 1.06549 0.00000 0.00000 1.06549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99333 *10**21 V / m**2 V20 TOT/SRF= -0.86025 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49667 0.00000 0.00000 0.49667 0.00000 0.00000 0.00000 0.49667 0.00000 0.00000 0.49667 0.00000 0.00000 0.00000 -0.99333 0.00000 0.00000 -0.99333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.560 0.000 0.000 507.560 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988557E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722936E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794752E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794752E-03 :DEN : DENSITY INTEGRALS = -12243.051033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515910 -3.3515910 -3.3465255 -3.3465255 -3.3439252 :EIG00006: -3.3428286 -2.0038157 -2.0036763 -2.0035989 -2.0035989 :EIG00011: -2.0035846 -2.0035846 -2.0029320 -2.0028659 -2.0025448 :EIG00016: -2.0024606 -1.4591079 -0.3990565 -0.3561048 -0.3561048 :EIG00021: -0.3073451 -0.1707822 0.2060626 0.3168952 0.3314101 :EIG00026: 0.3314101 0.3795013 0.3922996 0.3922996 0.4761899 :EIG00031: 0.4849314 0.5276803 0.5407478 0.5407478 0.5723250 :EIG00036: 0.6227384 0.7287655 0.7391129 0.7391129 0.7964396 :EIG00041: 0.8582661 0.8920040 0.9173511 0.9656558 0.9656558 :EIG00046: 0.9800928 1.1267741 1.1267741 1.1380924 1.1576991 :EIG00051: 1.1854834 1.1859546 1.1884448 1.1884448 1.2399467 :EIG00056: 1.2399467 1.2904174 1.4067127 1.4067127 1.4821489 :EIG00061: 1.5311236 1.5606340 1.5681135 1.5760030 1.5760030 :EIG00066: 1.6393774 1.9015687 1.9039337 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339010 0.383205 2.00000000 :BAN00028: 28 0.354928 0.417090 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482129 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448724 0.527845 2.00000000 :BAN00033: 33 0.477996 0.554061 1.93668249 :BAN00034: 34 0.488012 0.554324 1.88072858 :BAN00035: 35 0.513966 0.614406 0.11894924 :BAN00036: 36 0.519322 0.643943 0.06363969 :BAN00037: 37 0.589430 0.728766 0.00000000 :BAN00038: 38 0.597697 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581478 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098727 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998679 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583118648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324667475 Ry :2S 001: 2S -431.307436304 Ry :2PP001: 2P* -406.200069026 Ry :2P 001: 2P -378.142148298 Ry :3S 001: 3S -90.231851256 Ry :3PP001: 3P* -79.698996613 Ry :3P 001: 3P -74.275568633 Ry :3DD001: 3D* -55.806169356 Ry :3D 001: 3D -54.650162438 Ry :4S 001: 4S -16.877077978 Ry :4PP001: 4P* -13.048978564 Ry :4P 001: 4P -11.918815320 Ry :4DD001: 4D* -5.669049716 Ry :4D 001: 4D -5.476980034 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247607400 Ry :2S 002: 2S -59.169004318 Ry :2PP002: 2P* -50.871516012 Ry :2P 002: 2P -49.954067537 Ry :3S 002: 3S -5.840165730 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.456 0.000 0.000 -412.456 :1S 003: 1S -860.109700697 Ry :2S 003: 2S -108.241960843 Ry :2PP003: 2P* -96.598588037 Ry :2P 003: 2P -93.911293544 Ry :3S 003: 3S -12.997277420 Ry :3PP003: 3P* -9.086221026 Ry :3P 003: 3P -8.717139100 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538140 0.000000 485343.564666 485746.102806 :RTO002: 2 5.842775 0.000000 15302.876280 15308.719055 :RTO003: 3 41.034318 0.000000 36570.225074 36611.259392 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183271 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690450 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004853 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013639 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005027 :DIS : CHARGE DISTANCE ( 0.0013639 for atom 2 spin 1) 0.0008437 :BIG check (qbig,qrms,qtot) 0.455D-03 0.668D-03 0.844D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11288 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002825 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 283.5218 Expected 0.3471 Next 0.0062 All 278.4091 :INFO : Bounds 0.100D+00 0.200D+00 0.162D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 283.522 PRED 0.347 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.616D-02 :DIRP : |BROYD|= 0.595D-04 |PRATT|= 0.334D-03 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.728D-04 |PRATT|= 0.133D-02 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.104 0.000 0.000 95.104 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.104 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.104000000 partial forces ------- BFA.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59304 *10**21 V / m**2 V20 TOT/SRF= -7.44179 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29652 0.00000 0.00000 4.29652 0.00000 0.00000 0.00000 4.29652 0.00000 0.00000 4.29652 0.00000 0.00000 0.00000 -8.59304 0.00000 0.00000 -8.59304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06540 *10**21 V / m**2 V20 TOT/SRF= 0.92267 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53270 0.00000 0.00000 -0.53270 0.00000 0.00000 0.00000 -0.53270 0.00000 0.00000 -0.53270 0.00000 0.00000 0.00000 1.06540 0.00000 0.00000 1.06540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99274 *10**21 V / m**2 V20 TOT/SRF= -0.85974 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49637 0.00000 0.00000 0.49637 0.00000 0.00000 0.00000 0.49637 0.00000 0.00000 0.49637 0.00000 0.00000 0.00000 -0.99274 0.00000 0.00000 -0.99274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.612 0.000 0.000 507.612 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988643E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722761E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794689E-03 :DEN : DENSITY INTEGRALS = -12243.051015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515911 -3.3515911 -3.3465255 -3.3465255 -3.3439251 :EIG00006: -3.3428285 -2.0038167 -2.0036772 -2.0035999 -2.0035999 :EIG00011: -2.0035856 -2.0035856 -2.0029330 -2.0028669 -2.0025459 :EIG00016: -2.0024616 -1.4591079 -0.3990566 -0.3561047 -0.3561047 :EIG00021: -0.3073455 -0.1707826 0.2060626 0.3168950 0.3314100 :EIG00026: 0.3314100 0.3795011 0.3922993 0.3922993 0.4761900 :EIG00031: 0.4849315 0.5276802 0.5407478 0.5407478 0.5723250 :EIG00036: 0.6227385 0.7287655 0.7391129 0.7391129 0.7964394 :EIG00041: 0.8582662 0.8920040 0.9173510 0.9656558 0.9656558 :EIG00046: 0.9800930 1.1267743 1.1267743 1.1380924 1.1576993 :EIG00051: 1.1854835 1.1859548 1.1884449 1.1884449 1.2399466 :EIG00056: 1.2399466 1.2904176 1.4067127 1.4067127 1.4821485 :EIG00061: 1.5311235 1.5606340 1.5681133 1.5760031 1.5760031 :EIG00066: 1.6393775 1.9015688 1.9039337 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339009 0.383204 2.00000000 :BAN00028: 28 0.354928 0.417089 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482129 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448724 0.527845 2.00000000 :BAN00033: 33 0.477996 0.554061 1.93668257 :BAN00034: 34 0.488012 0.554324 1.88072829 :BAN00035: 35 0.513966 0.614406 0.11894934 :BAN00036: 36 0.519322 0.643943 0.06363980 :BAN00037: 37 0.589430 0.728765 0.00000000 :BAN00038: 38 0.597697 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581419 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098756 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998675 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583142223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324666834 Ry :2S 001: 2S -431.307435797 Ry :2PP001: 2P* -406.200068515 Ry :2P 001: 2P -378.142147791 Ry :3S 001: 3S -90.231850669 Ry :3PP001: 3P* -79.698996028 Ry :3P 001: 3P -74.275568046 Ry :3DD001: 3D* -55.806168787 Ry :3D 001: 3D -54.650161867 Ry :4S 001: 4S -16.877077431 Ry :4PP001: 4P* -13.048978029 Ry :4P 001: 4P -11.918814796 Ry :4DD001: 4D* -5.669049244 Ry :4D 001: 4D -5.476979567 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247606176 Ry :2S 002: 2S -59.169003922 Ry :2PP002: 2P* -50.871515523 Ry :2P 002: 2P -49.954067056 Ry :3S 002: 3S -5.840165719 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.481 0.000 0.000 -412.481 :1S 003: 1S -860.109701406 Ry :2S 003: 2S -108.241961651 Ry :2PP003: 2P* -96.598588825 Ry :2P 003: 2P -93.911294334 Ry :3S 003: 3S -12.997278455 Ry :3PP003: 3P* -9.086222054 Ry :3P 003: 3P -8.717140128 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538130 0.000000 485343.564641 485746.102771 :RTO002: 2 5.842775 0.000000 15302.876263 15308.719038 :RTO003: 3 41.034336 0.000000 36570.225071 36611.259408 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183254 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615396 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013643 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005002 :DIS : CHARGE DISTANCE ( 0.0013643 for atom 2 spin 1) 0.0008421 :BIG check (qbig,qrms,qtot) 0.455D-03 0.667D-03 0.842D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11296 DISTAN 0.0002060 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002824 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0022 Expected 0.0062 Next 0.0033 All 1.0001 :INFO : Bounds 0.100D+00 0.200D+00 0.301D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.060 RED 1.002 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.332D-02 :DIRP : |BROYD|= 0.586D-04 |PRATT|= 0.331D-03 ANGLE= 72.7 DEGREES :DIRB : |BROYD|= 0.715D-04 |PRATT|= 0.133D-02 ANGLE= 89.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.131 0.000 0.000 95.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.131000000 partial forces ------- BFA.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59364 *10**21 V / m**2 V20 TOT/SRF= -7.44231 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29682 0.00000 0.00000 4.29682 0.00000 0.00000 0.00000 4.29682 0.00000 0.00000 4.29682 0.00000 0.00000 0.00000 -8.59364 0.00000 0.00000 -8.59364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06535 *10**21 V / m**2 V20 TOT/SRF= 0.92262 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53268 0.00000 0.00000 -0.53268 0.00000 0.00000 0.00000 -0.53268 0.00000 0.00000 -0.53268 0.00000 0.00000 0.00000 1.06535 0.00000 0.00000 1.06535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99329 *10**21 V / m**2 V20 TOT/SRF= -0.86021 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49664 0.00000 0.00000 0.49664 0.00000 0.00000 0.00000 0.49664 0.00000 0.00000 0.49664 0.00000 0.00000 0.00000 -0.99329 0.00000 0.00000 -0.99329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.557 0.000 0.000 507.557 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988556E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722916E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722916E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794747E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794747E-03 :DEN : DENSITY INTEGRALS = -12243.051012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515912 -3.3515912 -3.3465257 -3.3465257 -3.3439250 :EIG00006: -3.3428284 -2.0038164 -2.0036770 -2.0035997 -2.0035997 :EIG00011: -2.0035854 -2.0035854 -2.0029328 -2.0028667 -2.0025456 :EIG00016: -2.0024614 -1.4591076 -0.3990563 -0.3561045 -0.3561045 :EIG00021: -0.3073453 -0.1707825 0.2060624 0.3168950 0.3314100 :EIG00026: 0.3314100 0.3795011 0.3922994 0.3922994 0.4761900 :EIG00031: 0.4849315 0.5276801 0.5407478 0.5407478 0.5723248 :EIG00036: 0.6227385 0.7287653 0.7391128 0.7391128 0.7964395 :EIG00041: 0.8582662 0.8920041 0.9173510 0.9656559 0.9656559 :EIG00046: 0.9800930 1.1267744 1.1267744 1.1380924 1.1576994 :EIG00051: 1.1854836 1.1859549 1.1884451 1.1884451 1.2399466 :EIG00056: 1.2399466 1.2904173 1.4067128 1.4067128 1.4821488 :EIG00061: 1.5311236 1.5606340 1.5681133 1.5760031 1.5760031 :EIG00066: 1.6393775 1.9015687 1.9039336 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339009 0.383204 2.00000000 :BAN00028: 28 0.354928 0.417090 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482129 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448724 0.527845 2.00000000 :BAN00033: 33 0.477996 0.554061 1.93668223 :BAN00034: 34 0.488012 0.554324 1.88072829 :BAN00035: 35 0.513966 0.614406 0.11894946 :BAN00036: 36 0.519322 0.643943 0.06364002 :BAN00037: 37 0.589430 0.728765 0.00000000 :BAN00038: 38 0.597697 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581482 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098843 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998691 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583136197 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324666475 Ry :2S 001: 2S -431.307435385 Ry :2PP001: 2P* -406.200068089 Ry :2P 001: 2P -378.142147367 Ry :3S 001: 3S -90.231850507 Ry :3PP001: 3P* -79.698995855 Ry :3P 001: 3P -74.275567884 Ry :3DD001: 3D* -55.806168583 Ry :3D 001: 3D -54.650161668 Ry :4S 001: 4S -16.877077449 Ry :4PP001: 4P* -13.048978043 Ry :4P 001: 4P -11.918814811 Ry :4DD001: 4D* -5.669049231 Ry :4D 001: 4D -5.476979552 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247607938 Ry :2S 002: 2S -59.169004632 Ry :2PP002: 2P* -50.871516357 Ry :2P 002: 2P -49.954067879 Ry :3S 002: 3S -5.840165814 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.454 0.000 0.000 -412.454 :1S 003: 1S -860.109701474 Ry :2S 003: 2S -108.241961662 Ry :2PP003: 2P* -96.598588850 Ry :2P 003: 2P -93.911294358 Ry :3S 003: 3S -12.997278195 Ry :3PP003: 3P* -9.086221796 Ry :3P 003: 3P -8.717139867 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538117 0.000000 485343.564618 485746.102736 :RTO002: 2 5.842774 0.000000 15302.876285 15308.719060 :RTO003: 3 41.034329 0.000000 36570.225076 36611.259405 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183263 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615394 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005011 :DIS : CHARGE DISTANCE ( 0.0013635 for atom 2 spin 1) 0.0008430 :BIG check (qbig,qrms,qtot) 0.455D-03 0.668D-03 0.843D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11288 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002825 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9978 Expected 0.0033 Next 0.0035 All 0.9999 :INFO : Bounds 0.100D+00 0.200D+00 0.287D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.010 RED 0.998 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.348D-02 :DIRP : |BROYD|= 0.550D-05 |PRATT|= 0.324D-03 ANGLE= 111.0 DEGREES :DIRB : |BROYD|= 0.100D-04 |PRATT|= 0.133D-02 ANGLE= 100.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.103 0.000 0.000 95.103 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.103 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.103000000 partial forces ------- BFA.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59355 *10**21 V / m**2 V20 TOT/SRF= -7.44223 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29677 0.00000 0.00000 4.29677 0.00000 0.00000 0.00000 4.29677 0.00000 0.00000 4.29677 0.00000 0.00000 0.00000 -8.59355 0.00000 0.00000 -8.59355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06546 *10**21 V / m**2 V20 TOT/SRF= 0.92271 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53273 0.00000 0.00000 -0.53273 0.00000 0.00000 0.00000 -0.53273 0.00000 0.00000 -0.53273 0.00000 0.00000 0.00000 1.06546 0.00000 0.00000 1.06546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99329 *10**21 V / m**2 V20 TOT/SRF= -0.86022 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49665 0.00000 0.00000 0.49665 0.00000 0.00000 0.00000 0.49665 0.00000 0.00000 0.49665 0.00000 0.00000 0.00000 -0.99329 0.00000 0.00000 -0.99329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.574 0.000 0.000 507.574 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988570E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722892E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794736E-03 :DEN : DENSITY INTEGRALS = -12243.051027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515911 -3.3515911 -3.3465256 -3.3465256 -3.3439253 :EIG00006: -3.3428287 -2.0038158 -2.0036764 -2.0035990 -2.0035990 :EIG00011: -2.0035847 -2.0035847 -2.0029321 -2.0028660 -2.0025449 :EIG00016: -2.0024607 -1.4591079 -0.3990566 -0.3561048 -0.3561048 :EIG00021: -0.3073452 -0.1707823 0.2060626 0.3168951 0.3314100 :EIG00026: 0.3314100 0.3795012 0.3922995 0.3922995 0.4761899 :EIG00031: 0.4849314 0.5276803 0.5407478 0.5407478 0.5723250 :EIG00036: 0.6227384 0.7287655 0.7391129 0.7391129 0.7964395 :EIG00041: 0.8582661 0.8920040 0.9173511 0.9656558 0.9656558 :EIG00046: 0.9800928 1.1267741 1.1267741 1.1380924 1.1576990 :EIG00051: 1.1854834 1.1859546 1.1884448 1.1884448 1.2399467 :EIG00056: 1.2399467 1.2904175 1.4067127 1.4067127 1.4821488 :EIG00061: 1.5311236 1.5606340 1.5681134 1.5760030 1.5760030 :EIG00066: 1.6393774 1.9015687 1.9039337 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339010 0.383204 2.00000000 :BAN00028: 28 0.354928 0.417090 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482129 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448724 0.527845 2.00000000 :BAN00033: 33 0.477996 0.554061 1.93668255 :BAN00034: 34 0.488012 0.554324 1.88072854 :BAN00035: 35 0.513966 0.614406 0.11894924 :BAN00036: 36 0.519322 0.643943 0.06363967 :BAN00037: 37 0.589430 0.728766 0.00000000 :BAN00038: 38 0.597697 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581472 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062432 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098712 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998669 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999990 :SUM : SUM OF EIGENVALUES = -76.583127836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324667502 Ry :2S 001: 2S -431.307436331 Ry :2PP001: 2P* -406.200069055 Ry :2P 001: 2P -378.142148327 Ry :3S 001: 3S -90.231851264 Ry :3PP001: 3P* -79.698996621 Ry :3P 001: 3P -74.275568641 Ry :3DD001: 3D* -55.806169367 Ry :3D 001: 3D -54.650162448 Ry :4S 001: 4S -16.877077992 Ry :4PP001: 4P* -13.048978579 Ry :4P 001: 4P -11.918815337 Ry :4DD001: 4D* -5.669049738 Ry :4D 001: 4D -5.476980056 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247607685 Ry :2S 002: 2S -59.169004584 Ry :2PP002: 2P* -50.871516286 Ry :2P 002: 2P -49.954067810 Ry :3S 002: 3S -5.840165820 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.464 0.000 0.000 -412.464 :1S 003: 1S -860.109700348 Ry :2S 003: 2S -108.241960611 Ry :2PP003: 2P* -96.598587782 Ry :2P 003: 2P -93.911293292 Ry :3S 003: 3S -12.997277475 Ry :3PP003: 3P* -9.086221082 Ry :3P 003: 3P -8.717139160 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538139 0.000000 485343.564665 485746.102804 :RTO002: 2 5.842775 0.000000 15302.876282 15308.719057 :RTO003: 3 41.034320 0.000000 36570.225064 36611.259385 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183245 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684355 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921620 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99416 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005024 :DIS : CHARGE DISTANCE ( 0.0013622 for atom 2 spin 1) 0.0008428 :BIG check (qbig,qrms,qtot) 0.454D-03 0.667D-03 0.843D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11289 DISTAN 0.0002050 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002823 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.297D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9996 Expected 0.0035 Next 0.0051 All 0.9994 :INFO : Bounds 0.100D+00 0.200D+00 0.195D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.968 RED 1.000 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.513D-02 :DIRP : |BROYD|= 0.243D-04 |PRATT|= 0.320D-03 ANGLE= 122.3 DEGREES :DIRB : |BROYD|= 0.398D-04 |PRATT|= 0.133D-02 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.110 0.000 0.000 95.110 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.110 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.110000000 partial forces ------- BFA.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59321 *10**21 V / m**2 V20 TOT/SRF= -7.44194 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29660 0.00000 0.00000 4.29660 0.00000 0.00000 0.00000 4.29660 0.00000 0.00000 4.29660 0.00000 0.00000 0.00000 -8.59321 0.00000 0.00000 -8.59321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06539 *10**21 V / m**2 V20 TOT/SRF= 0.92266 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53270 0.00000 0.00000 -0.53270 0.00000 0.00000 0.00000 -0.53270 0.00000 0.00000 -0.53270 0.00000 0.00000 0.00000 1.06539 0.00000 0.00000 1.06539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99296 *10**21 V / m**2 V20 TOT/SRF= -0.85993 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49648 0.00000 0.00000 0.49648 0.00000 0.00000 0.00000 0.49648 0.00000 0.00000 0.49648 0.00000 0.00000 0.00000 -0.99296 0.00000 0.00000 -0.99296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.594 0.000 0.000 507.594 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988609E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722787E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794698E-03 :DEN : DENSITY INTEGRALS = -12243.050970 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515924 -3.3515924 -3.3465269 -3.3465269 -3.3439267 :EIG00006: -3.3428301 -2.0038157 -2.0036763 -2.0035989 -2.0035989 :EIG00011: -2.0035847 -2.0035847 -2.0029320 -2.0028659 -2.0025449 :EIG00016: -2.0024607 -1.4591079 -0.3990565 -0.3561046 -0.3561046 :EIG00021: -0.3073453 -0.1707824 0.2060626 0.3168945 0.3314094 :EIG00026: 0.3314094 0.3795001 0.3922991 0.3922991 0.4761891 :EIG00031: 0.4849303 0.5276790 0.5407469 0.5407469 0.5723238 :EIG00036: 0.6227388 0.7287654 0.7391126 0.7391126 0.7964396 :EIG00041: 0.8582662 0.8920037 0.9173506 0.9656558 0.9656558 :EIG00046: 0.9800932 1.1267743 1.1267743 1.1380923 1.1576992 :EIG00051: 1.1854833 1.1859547 1.1884448 1.1884448 1.2399467 :EIG00056: 1.2399467 1.2904177 1.4067126 1.4067126 1.4821486 :EIG00061: 1.5311235 1.5606340 1.5681131 1.5760030 1.5760030 :EIG00066: 1.6393774 1.9015687 1.9039336 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339009 0.383204 2.00000000 :BAN00028: 28 0.354927 0.417089 2.00000000 :BAN00029: 29 0.390183 0.440781 2.00000000 :BAN00030: 30 0.427758 0.482128 2.00000000 :BAN00031: 31 0.436429 0.508874 2.00000000 :BAN00032: 32 0.448724 0.527843 2.00000000 :BAN00033: 33 0.477995 0.554061 1.93668337 :BAN00034: 34 0.488011 0.554323 1.88072882 :BAN00035: 35 0.513965 0.614406 0.11894871 :BAN00036: 36 0.519322 0.643943 0.06363909 :BAN00037: 37 0.589429 0.728765 0.00000000 :BAN00038: 38 0.597696 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772683 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070828 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581442 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062446 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1561 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098670 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998665 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583153650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324667559 Ry :2S 001: 2S -431.307436400 Ry :2PP001: 2P* -406.200069131 Ry :2P 001: 2P -378.142148401 Ry :3S 001: 3S -90.231851237 Ry :3PP001: 3P* -79.698996598 Ry :3P 001: 3P -74.275568614 Ry :3DD001: 3D* -55.806169355 Ry :3D 001: 3D -54.650162435 Ry :4S 001: 4S -16.877077915 Ry :4PP001: 4P* -13.048978504 Ry :4P 001: 4P -11.918815263 Ry :4DD001: 4D* -5.669049673 Ry :4D 001: 4D -5.476979992 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247609015 Ry :2S 002: 2S -59.169006134 Ry :2PP002: 2P* -50.871517818 Ry :2P 002: 2P -49.954069343 Ry :3S 002: 3S -5.840167210 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.472 0.000 0.000 -412.472 :1S 003: 1S -860.109699965 Ry :2S 003: 2S -108.241960391 Ry :2PP003: 2P* -96.598587536 Ry :2P 003: 2P -93.911293049 Ry :3S 003: 3S -12.997277433 Ry :3PP003: 3P* -9.086221036 Ry :3P 003: 3P -8.717139115 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538133 0.000000 485343.564671 485746.102804 :RTO002: 2 5.842778 0.000000 15302.876284 15308.719063 :RTO003: 3 41.034319 0.000000 36570.225057 36611.259376 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615506 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004842 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005047 :DIS : CHARGE DISTANCE ( 0.0013705 for atom 2 spin 1) 0.0008469 :BIG check (qbig,qrms,qtot) 0.457D-03 0.671D-03 0.847D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11292 DISTAN 0.0002062 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002840 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.293D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 1.0061 Expected 0.0051 Next 0.0055 All 1.0061 :INFO : Bounds 0.994D-01 0.200D+00 0.181D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 2.933 RED 1.006 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.994D-01 0.554D-02 :DIRP : |BROYD|= 0.241D-04 |PRATT|= 0.316D-03 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.675D-04 |PRATT|= 0.133D-02 ANGLE= 60.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.122 0.000 0.000 95.122 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.122 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.122000000 partial forces ------- BFA.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59379 *10**21 V / m**2 V20 TOT/SRF= -7.44244 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29690 0.00000 0.00000 4.29690 0.00000 0.00000 0.00000 4.29690 0.00000 0.00000 4.29690 0.00000 0.00000 0.00000 -8.59379 0.00000 0.00000 -8.59379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06525 *10**21 V / m**2 V20 TOT/SRF= 0.92253 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53263 0.00000 0.00000 -0.53263 0.00000 0.00000 0.00000 -0.53263 0.00000 0.00000 -0.53263 0.00000 0.00000 0.00000 1.06525 0.00000 0.00000 1.06525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99263 *10**21 V / m**2 V20 TOT/SRF= -0.85964 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49632 0.00000 0.00000 0.49632 0.00000 0.00000 0.00000 0.49632 0.00000 0.00000 0.49632 0.00000 0.00000 0.00000 -0.99263 0.00000 0.00000 -0.99263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.517 0.000 0.000 507.517 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988566E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722974E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794785E-03 :DEN : DENSITY INTEGRALS = -12243.051000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515927 -3.3515927 -3.3465271 -3.3465271 -3.3439258 :EIG00006: -3.3428292 -2.0038161 -2.0036766 -2.0035995 -2.0035995 :EIG00011: -2.0035852 -2.0035852 -2.0029324 -2.0028663 -2.0025455 :EIG00016: -2.0024613 -1.4591076 -0.3990563 -0.3561045 -0.3561045 :EIG00021: -0.3073453 -0.1707823 0.2060620 0.3168942 0.3314096 :EIG00026: 0.3314096 0.3794998 0.3922993 0.3922993 0.4761893 :EIG00031: 0.4849309 0.5276787 0.5407471 0.5407471 0.5723233 :EIG00036: 0.6227384 0.7287649 0.7391126 0.7391126 0.7964394 :EIG00041: 0.8582661 0.8920039 0.9173505 0.9656558 0.9656558 :EIG00046: 0.9800929 1.1267744 1.1267744 1.1380926 1.1576995 :EIG00051: 1.1854836 1.1859550 1.1884452 1.1884452 1.2399464 :EIG00056: 1.2399464 1.2904169 1.4067126 1.4067126 1.4821488 :EIG00061: 1.5311235 1.5606342 1.5681131 1.5760029 1.5760029 :EIG00066: 1.6393773 1.9015687 1.9039333 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339009 0.383204 2.00000000 :BAN00028: 28 0.354927 0.417089 2.00000000 :BAN00029: 29 0.390183 0.440781 2.00000000 :BAN00030: 30 0.427758 0.482129 2.00000000 :BAN00031: 31 0.436429 0.508874 2.00000000 :BAN00032: 32 0.448723 0.527843 2.00000000 :BAN00033: 33 0.477995 0.554061 1.93668241 :BAN00034: 34 0.488012 0.554324 1.88072822 :BAN00035: 35 0.513965 0.614405 0.11894933 :BAN00036: 36 0.519321 0.643943 0.06364003 :BAN00037: 37 0.589429 0.728765 0.00000000 :BAN00038: 38 0.597696 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952958 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581533 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.099025 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792966 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998717 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999986 :SUM : SUM OF EIGENVALUES = -76.583167505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324665599 Ry :2S 001: 2S -431.307434721 Ry :2PP001: 2P* -406.200067399 Ry :2P 001: 2P -378.142146688 Ry :3S 001: 3S -90.231849988 Ry :3PP001: 3P* -79.698995329 Ry :3P 001: 3P -74.275567366 Ry :3DD001: 3D* -55.806168051 Ry :3D 001: 3D -54.650161139 Ry :4S 001: 4S -16.877077093 Ry :4PP001: 4P* -13.048977696 Ry :4P 001: 4P -11.918814473 Ry :4DD001: 4D* -5.669048928 Ry :4D 001: 4D -5.476979253 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247608078 Ry :2S 002: 2S -59.169005284 Ry :2PP002: 2P* -50.871516938 Ry :2P 002: 2P -49.954068466 Ry :3S 002: 3S -5.840167056 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.425 0.000 0.000 -412.425 :1S 003: 1S -860.109701484 Ry :2S 003: 2S -108.241961685 Ry :2PP003: 2P* -96.598588881 Ry :2P 003: 2P -93.911294387 Ry :3S 003: 3S -12.997277944 Ry :3PP003: 3P* -9.086221544 Ry :3P 003: 3P -8.717139610 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538101 0.000000 485343.564563 485746.102664 :RTO002: 2 5.842777 0.000000 15302.876275 15308.719053 :RTO003: 3 41.034315 0.000000 36570.225087 36611.259402 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183156 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615423 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921596 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99415 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013661 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005052 :DIS : CHARGE DISTANCE ( 0.0013661 for atom 2 spin 1) 0.0008454 :BIG check (qbig,qrms,qtot) 0.455D-03 0.669D-03 0.845D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11292 DISTAN 0.0002052 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002826 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9949 Expected 0.0055 Next 0.0015 All 0.9949 :INFO : Bounds 0.100D+00 0.200D+00 0.651D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.906 RED 0.995 PRED 0.006 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.154D-02 :DIRP : |BROYD|= 0.343D-04 |PRATT|= 0.313D-03 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.547D-04 |PRATT|= 0.133D-02 ANGLE= 99.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.092 0.000 0.000 95.092 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.092 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.092000000 partial forces ------- BFA.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59359 *10**21 V / m**2 V20 TOT/SRF= -7.44227 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29680 0.00000 0.00000 4.29680 0.00000 0.00000 0.00000 4.29680 0.00000 0.00000 4.29680 0.00000 0.00000 0.00000 -8.59359 0.00000 0.00000 -8.59359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06549 *10**21 V / m**2 V20 TOT/SRF= 0.92274 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53275 0.00000 0.00000 -0.53275 0.00000 0.00000 0.00000 -0.53275 0.00000 0.00000 -0.53275 0.00000 0.00000 0.00000 1.06549 0.00000 0.00000 1.06549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99334 *10**21 V / m**2 V20 TOT/SRF= -0.86026 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49667 0.00000 0.00000 0.49667 0.00000 0.00000 0.00000 0.49667 0.00000 0.00000 0.49667 0.00000 0.00000 0.00000 -0.99334 0.00000 0.00000 -0.99334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.570 0.000 0.000 507.570 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988564E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722915E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722915E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794739E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794739E-03 :DEN : DENSITY INTEGRALS = -12243.051035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79195 -0.79195 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79195 -0.74406 v5,v5c,v5x -1.53601 -0.79195 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515910 -3.3515910 -3.3465255 -3.3465255 -3.3439252 :EIG00006: -3.3428286 -2.0038159 -2.0036764 -2.0035990 -2.0035990 :EIG00011: -2.0035848 -2.0035848 -2.0029322 -2.0028661 -2.0025450 :EIG00016: -2.0024607 -1.4591078 -0.3990565 -0.3561047 -0.3561047 :EIG00021: -0.3073452 -0.1707823 0.2060626 0.3168951 0.3314100 :EIG00026: 0.3314100 0.3795012 0.3922995 0.3922995 0.4761899 :EIG00031: 0.4849314 0.5276803 0.5407478 0.5407478 0.5723250 :EIG00036: 0.6227385 0.7287655 0.7391129 0.7391129 0.7964395 :EIG00041: 0.8582662 0.8920040 0.9173510 0.9656558 0.9656558 :EIG00046: 0.9800929 1.1267743 1.1267743 1.1380923 1.1576992 :EIG00051: 1.1854835 1.1859548 1.1884449 1.1884449 1.2399466 :EIG00056: 1.2399466 1.2904175 1.4067127 1.4067127 1.4821488 :EIG00061: 1.5311236 1.5606340 1.5681134 1.5760030 1.5760030 :EIG00066: 1.6393774 1.9015686 1.9039336 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322616 0.353535 2.00000000 :BAN00027: 27 0.339010 0.383204 2.00000000 :BAN00028: 28 0.354928 0.417089 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482129 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448724 0.527845 2.00000000 :BAN00033: 33 0.477996 0.554061 1.93668258 :BAN00034: 34 0.488012 0.554324 1.88072856 :BAN00035: 35 0.513966 0.614406 0.11894920 :BAN00036: 36 0.519322 0.643943 0.06363966 :BAN00037: 37 0.589430 0.728766 0.00000000 :BAN00038: 38 0.597697 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952959 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070829 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581471 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062435 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098719 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792969 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998670 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583122541 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324667202 Ry :2S 001: 2S -431.307436038 Ry :2PP001: 2P* -406.200068760 Ry :2P 001: 2P -378.142148032 Ry :3S 001: 3S -90.231850984 Ry :3PP001: 3P* -79.698996341 Ry :3P 001: 3P -74.275568361 Ry :3DD001: 3D* -55.806169086 Ry :3D 001: 3D -54.650162167 Ry :4S 001: 4S -16.877077718 Ry :4PP001: 4P* -13.048978306 Ry :4P 001: 4P -11.918815064 Ry :4DD001: 4D* -5.669049468 Ry :4D 001: 4D -5.476979786 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247607129 Ry :2S 002: 2S -59.169004178 Ry :2PP002: 2P* -50.871515854 Ry :2P 002: 2P -49.954067380 Ry :3S 002: 3S -5.840165736 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.462 0.000 0.000 -412.462 :1S 003: 1S -860.109701131 Ry :2S 003: 2S -108.241961190 Ry :2PP003: 2P* -96.598588401 Ry :2P 003: 2P -93.911293905 Ry :3S 003: 3S -12.997277561 Ry :3PP003: 3P* -9.086221167 Ry :3P 003: 3P -8.717139237 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538123 0.000000 485343.564662 485746.102786 :RTO002: 2 5.842776 0.000000 15302.876275 15308.719051 :RTO003: 3 41.034318 0.000000 36570.225080 36611.259398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004857 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005029 :DIS : CHARGE DISTANCE ( 0.0013641 for atom 2 spin 1) 0.0008439 :BIG check (qbig,qrms,qtot) 0.455D-03 0.668D-03 0.844D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11289 DISTAN 0.0002051 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002825 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.288D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 0.9996 Expected 0.0015 Next 0.0008 All 0.9998 :INFO : Bounds 0.100D+00 0.200D+00 0.100D+03 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.885 RED 1.000 PRED 0.002 NEXT 0.001 :INFO : DMIXM and Projections 0.100D+00 0.844D-03 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.311D-03 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.301D-04 |PRATT|= 0.133D-02 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261003 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.108 0.000 0.000 95.108 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.108 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.108000000 partial forces ------- BFA.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59398 *10**21 V / m**2 V20 TOT/SRF= -7.44260 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29699 0.00000 0.00000 4.29699 0.00000 0.00000 0.00000 4.29699 0.00000 0.00000 4.29699 0.00000 0.00000 0.00000 -8.59398 0.00000 0.00000 -8.59398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06547 *10**21 V / m**2 V20 TOT/SRF= 0.92273 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53274 0.00000 0.00000 -0.53274 0.00000 0.00000 0.00000 -0.53274 0.00000 0.00000 -0.53274 0.00000 0.00000 0.00000 1.06547 0.00000 0.00000 1.06547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99323 *10**21 V / m**2 V20 TOT/SRF= -0.86016 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49661 0.00000 0.00000 0.49661 0.00000 0.00000 0.00000 0.49661 0.00000 0.00000 0.49661 0.00000 0.00000 0.00000 -0.99323 0.00000 0.00000 -0.99323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.528 0.000 0.000 507.528 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988543E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794799E-03 :DEN : DENSITY INTEGRALS = -12243.050980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53601 -0.79196 -0.74406 v5,v5c,v5x -1.53601 -0.79196 -0.74406 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515908 -3.3515908 -3.3465253 -3.3465253 -3.3439248 :EIG00006: -3.3428282 -2.0038160 -2.0036765 -2.0035992 -2.0035992 :EIG00011: -2.0035849 -2.0035849 -2.0029323 -2.0028662 -2.0025451 :EIG00016: -2.0024609 -1.4591085 -0.3990568 -0.3561054 -0.3561054 :EIG00021: -0.3073448 -0.1707821 0.2060626 0.3168955 0.3314105 :EIG00026: 0.3314105 0.3795017 0.3922999 0.3922999 0.4761901 :EIG00031: 0.4849319 0.5276807 0.5407482 0.5407482 0.5723252 :EIG00036: 0.6227380 0.7287655 0.7391130 0.7391130 0.7964398 :EIG00041: 0.8582660 0.8920043 0.9173515 0.9656558 0.9656558 :EIG00046: 0.9800923 1.1267735 1.1267735 1.1380927 1.1576985 :EIG00051: 1.1854830 1.1859541 1.1884443 1.1884443 1.2399468 :EIG00056: 1.2399468 1.2904172 1.4067127 1.4067127 1.4821492 :EIG00061: 1.5311236 1.5606342 1.5681138 1.5760028 1.5760028 :EIG00066: 1.6393772 1.9015690 1.9039339 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322617 0.353535 2.00000000 :BAN00027: 27 0.339010 0.383205 2.00000000 :BAN00028: 28 0.354928 0.417090 2.00000000 :BAN00029: 29 0.390183 0.440782 2.00000000 :BAN00030: 30 0.427759 0.482130 2.00000000 :BAN00031: 31 0.436430 0.508875 2.00000000 :BAN00032: 32 0.448724 0.527845 2.00000000 :BAN00033: 33 0.477997 0.554061 1.93668193 :BAN00034: 34 0.488013 0.554325 1.88072854 :BAN00035: 35 0.513967 0.614406 0.11894957 :BAN00036: 36 0.519323 0.643943 0.06363996 :BAN00037: 37 0.589430 0.728766 0.00000000 :BAN00038: 38 0.597698 0.739113 0.00000000 :BAN00039: 39 0.705148 0.849429 0.00000000 :BAN00040: 40 0.772682 0.899325 0.00000000 :BAN00041: 41 0.858266 0.952958 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581536 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098811 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998693 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583116683 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324668270 Ry :2S 001: 2S -431.307437123 Ry :2PP001: 2P* -406.200069841 Ry :2P 001: 2P -378.142149114 Ry :3S 001: 3S -90.231852106 Ry :3PP001: 3P* -79.698997461 Ry :3P 001: 3P -74.275569482 Ry :3DD001: 3D* -55.806170202 Ry :3D 001: 3D -54.650163285 Ry :4S 001: 4S -16.877078815 Ry :4PP001: 4P* -13.048979397 Ry :4P 001: 4P -11.918816149 Ry :4DD001: 4D* -5.669050533 Ry :4D 001: 4D -5.476980849 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247608113 Ry :2S 002: 2S -59.169004730 Ry :2PP002: 2P* -50.871516469 Ry :2P 002: 2P -49.954067990 Ry :3S 002: 3S -5.840165526 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.438 0.000 0.000 -412.438 :1S 003: 1S -860.109700776 Ry :2S 003: 2S -108.241960996 Ry :2PP003: 2P* -96.598588176 Ry :2P 003: 2P -93.911293684 Ry :3S 003: 3S -12.997277716 Ry :3PP003: 3P* -9.086221319 Ry :3P 003: 3P -8.717139394 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538196 0.000000 485343.564665 485746.102862 :RTO002: 2 5.842770 0.000000 15302.876296 15308.719066 :RTO003: 3 41.034324 0.000000 36570.225073 36611.259397 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261003 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005005 :DIS : CHARGE DISTANCE ( 0.0013614 for atom 2 spin 1) 0.0008414 :BIG check (qbig,qrms,qtot) 0.454D-03 0.666D-03 0.841D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11289 DISTAN 0.0002046 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002818 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9976 Expected 0.0008 Next 0.0023 All 0.9976 :INFO : Bounds 0.100D+00 0.200D+00 0.443D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.010 RED 0.998 PRED 0.001 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.226D-02 :DIRP : |BROYD|= 0.329D-04 |PRATT|= 0.324D-03 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.814D-04 |PRATT|= 0.133D-02 ANGLE= 51.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.090 0.000 0.000 95.090 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.090 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.090000000 partial forces ------- BFA.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.18001E+00 :EFG001: EFG = -8.59470 *10**21 V / m**2 V20 TOT/SRF= -7.44323 -0.04345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29735 0.00000 0.00000 4.29735 0.00000 0.00000 0.00000 4.29735 0.00000 0.00000 4.29735 0.00000 0.00000 0.00000 -8.59470 0.00000 0.00000 -8.59470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52402E+00 :EFG002: EFG = 1.06557 *10**21 V / m**2 V20 TOT/SRF= 0.92281 -0.02603 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53278 0.00000 0.00000 -0.53278 0.00000 0.00000 0.00000 -0.53278 0.00000 0.00000 -0.53278 0.00000 0.00000 0.00000 1.06557 0.00000 0.00000 1.06557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.99313 *10**21 V / m**2 V20 TOT/SRF= -0.86007 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49656 0.00000 0.00000 0.49656 0.00000 0.00000 0.00000 0.49656 0.00000 0.00000 0.49656 0.00000 0.00000 0.00000 -0.99313 0.00000 0.00000 -0.99313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.475 0.000 0.000 507.475 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988516E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723203E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794915E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794915E-03 :DEN : DENSITY INTEGRALS = -12243.050773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79196 -0.79196 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09941 -1.09941 :VZERO:v0,v0c,v0x -1.53602 -0.79196 -0.74405 v5,v5c,v5x -1.53602 -0.79196 -0.74405 :VZERY:v0,v0c,v0x -1.87451 -1.09941 -0.77510 v5,v5c,v5x -1.87451 -1.09941 -0.77510 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515901 -3.3515901 -3.3465246 -3.3465246 -3.3439239 :EIG00006: -3.3428273 -2.0038167 -2.0036773 -2.0035999 -2.0035999 :EIG00011: -2.0035857 -2.0035857 -2.0029330 -2.0028669 -2.0025459 :EIG00016: -2.0024617 -1.4591108 -0.3990581 -0.3561077 -0.3561077 :EIG00021: -0.3073437 -0.1707817 0.2060629 0.3168967 0.3314117 :EIG00026: 0.3314117 0.3795032 0.3923011 0.3923011 0.4761907 :EIG00031: 0.4849330 0.5276818 0.5407493 0.5407493 0.5723262 :EIG00036: 0.6227365 0.7287657 0.7391130 0.7391130 0.7964402 :EIG00041: 0.8582654 0.8920049 0.9173528 0.9656555 0.9656555 :EIG00046: 0.9800903 1.1267714 1.1267714 1.1380933 1.1576962 :EIG00051: 1.1854817 1.1859520 1.1884426 1.1884426 1.2399472 :EIG00056: 1.2399472 1.2904166 1.4067125 1.4067125 1.4821499 :EIG00061: 1.5311237 1.5606346 1.5681149 1.5760023 1.5760023 :EIG00066: 1.6393765 1.9015698 1.9039348 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322618 0.353536 2.00000000 :BAN00027: 27 0.339011 0.383206 2.00000000 :BAN00028: 28 0.354929 0.417092 2.00000000 :BAN00029: 29 0.390185 0.440784 2.00000000 :BAN00030: 30 0.427760 0.482131 2.00000000 :BAN00031: 31 0.436432 0.508875 2.00000000 :BAN00032: 32 0.448725 0.527846 2.00000000 :BAN00033: 33 0.477998 0.554062 1.93668047 :BAN00034: 34 0.488014 0.554326 1.88072853 :BAN00035: 35 0.513968 0.614406 0.11895047 :BAN00036: 36 0.519323 0.643943 0.06364053 :BAN00037: 37 0.589431 0.728766 0.00000000 :BAN00038: 38 0.597698 0.739113 0.00000000 :BAN00039: 39 0.705149 0.849429 0.00000000 :BAN00040: 40 0.772680 0.899324 0.00000000 :BAN00041: 41 0.858265 0.952958 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.070836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8857 4.9559 0.2045 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7712 -0.3731 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3209 0.1847 0.3390 0.1990 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.581647 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4228 6.2270 0.0264 2.1212 4.3016 0.0000 1.3035 1.2910 1.1782 2.4543 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3546 6.1560 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.098916 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792972 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1850 1.576110.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5595 0.3383 0.0584 0.4385 0.0101 0.4670 :VZZ003: EFG INSIDE SPHERE 3 = -0.998708 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583110666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324671635 Ry :2S 001: 2S -431.307440462 Ry :2PP001: 2P* -406.200073189 Ry :2P 001: 2P -378.142152460 Ry :3S 001: 3S -90.231855350 Ry :3PP001: 3P* -79.699000710 Ry :3P 001: 3P -74.275572725 Ry :3DD001: 3D* -55.806173460 Ry :3D 001: 3D -54.650166541 Ry :4S 001: 4S -16.877081833 Ry :4PP001: 4P* -13.048982399 Ry :4P 001: 4P -11.918819133 Ry :4DD001: 4D* -5.669053468 Ry :4D 001: 4D -5.476983777 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247610551 Ry :2S 002: 2S -59.169006466 Ry :2PP002: 2P* -50.871518329 Ry :2P 002: 2P -49.954069838 Ry :3S 002: 3S -5.840164915 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.411 0.000 0.000 -412.411 :1S 003: 1S -860.109701666 Ry :2S 003: 2S -108.241961844 Ry :2PP003: 2P* -96.598589025 Ry :2P 003: 2P -93.911294533 Ry :3S 003: 3S -12.997278547 Ry :3PP003: 3P* -9.086222142 Ry :3P 003: 3P -8.717140213 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.538375 0.000000 485343.564708 485746.103083 :RTO002: 2 5.842752 0.000000 15302.876352 15308.719105 :RTO003: 3 41.034339 0.000000 36570.225081 36611.259420 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2183368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0684422 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0615282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261082 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004771 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004951 :DIS : CHARGE DISTANCE ( 0.0013521 for atom 2 spin 1) 0.0008343 :BIG check (qbig,qrms,qtot) 0.451D-03 0.661D-03 0.834D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11292 DISTAN 0.0002031 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0002797 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9927 Expected 0.0023 Next 0.1463 All 0.9926 :INFO : Bounds 0.101D+00 0.200D+00 0.684D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.459 RED 0.993 PRED 0.002 NEXT 0.146 :INFO : DMIXM and Projections 0.101D+00 0.146D+00 :DIRP : |BROYD|= 0.315D-02 |PRATT|= 0.373D-03 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.799D-02 |PRATT|= 0.134D-02 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2264771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924173 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956717 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.064 0.000 0.000 95.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.064000000 partial forces ------- BFA.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.65793 *10**21 V / m**2 V20 TOT/SRF= -7.49798 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32896 0.00000 0.00000 4.32896 0.00000 0.00000 0.00000 4.32896 0.00000 0.00000 4.32896 0.00000 0.00000 0.00000 -8.65793 0.00000 0.00000 -8.65793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52431E+00 :EFG002: EFG = 1.07246 *10**21 V / m**2 V20 TOT/SRF= 0.92878 -0.02582 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53623 0.00000 0.00000 -0.53623 0.00000 0.00000 0.00000 -0.53623 0.00000 0.00000 -0.53623 0.00000 0.00000 0.00000 1.07246 0.00000 0.00000 1.07246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30094E+00 :EFG003: EFG = -0.99686 *10**21 V / m**2 V20 TOT/SRF= -0.86331 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49843 0.00000 0.00000 0.49843 0.00000 0.00000 0.00000 0.49843 0.00000 0.00000 0.49843 0.00000 0.00000 0.00000 -0.99686 0.00000 0.00000 -0.99686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 504.071 0.000 0.000 504.071 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985882E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985882E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3741039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3741039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4804868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4804868E-03 :DEN : DENSITY INTEGRALS = -12243.033560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79229 -0.79229 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09947 -1.09947 :VZERO:v0,v0c,v0x -1.53631 -0.79229 -0.74403 v5,v5c,v5x -1.53631 -0.79229 -0.74403 :VZERY:v0,v0c,v0x -1.87462 -1.09947 -0.77514 v5,v5c,v5x -1.87462 -1.09947 -0.77514 :VZERX:v0,v0c,v0x -0.73588 0.00000 -0.73588 v5,v5c,v5x -0.73588 0.00000 -0.73588 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515095 -3.3515095 -3.3464448 -3.3464448 -3.3438088 :EIG00006: -3.3427123 -2.0038977 -2.0037583 -2.0036780 -2.0036780 :EIG00011: -2.0036638 -2.0036638 -2.0030151 -2.0029490 -2.0026238 :EIG00016: -2.0025395 -1.4593115 -0.3991762 -0.3563151 -0.3563151 :EIG00021: -0.3072617 -0.1707555 0.2060897 0.3170075 0.3315277 :EIG00026: 0.3315277 0.3796483 0.3923989 0.3923989 0.4762615 :EIG00031: 0.4850555 0.5278006 0.5408660 0.5408660 0.5724218 :EIG00036: 0.6225897 0.7287809 0.7391219 0.7391219 0.7964734 :EIG00041: 0.8582038 0.8920616 0.9174611 0.9656221 0.9656221 :EIG00046: 0.9799075 1.1265809 1.1265809 1.1381430 1.1575011 :EIG00051: 1.1853668 1.1857707 1.1882905 1.1882905 1.2399729 :EIG00056: 1.2399729 1.2903612 1.4066969 1.4066969 1.4822102 :EIG00061: 1.5311222 1.5606572 1.5682016 1.5759528 1.5759528 :EIG00066: 1.6393118 1.9016333 1.9040127 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322730 0.353593 2.00000000 :BAN00027: 27 0.339118 0.383301 2.00000000 :BAN00028: 28 0.355015 0.417245 2.00000000 :BAN00029: 29 0.390286 0.440919 2.00000000 :BAN00030: 30 0.427887 0.482251 2.00000000 :BAN00031: 31 0.436596 0.508881 2.00000000 :BAN00032: 32 0.448793 0.527966 2.00000000 :BAN00033: 33 0.478119 0.554109 1.93652631 :BAN00034: 34 0.488116 0.554449 1.88069796 :BAN00035: 35 0.514085 0.614403 0.11905552 :BAN00036: 36 0.519409 0.643922 0.06372020 :BAN00037: 37 0.589524 0.728781 0.00000000 :BAN00038: 38 0.597790 0.739122 0.00000000 :BAN00039: 39 0.705190 0.849443 0.00000000 :BAN00040: 40 0.772540 0.899250 0.00000000 :BAN00041: 41 0.858204 0.952906 0.00000000 Energy to separate low and high energystates: 0.14566 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03174 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2047 0.0238 1.6599 3.2962 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4033 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.589144 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2257 0.0264 2.1212 4.3015 0.0000 1.3031 1.2907 1.1782 2.4536 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2434 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1548 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.111675 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793442 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0702 0.3469 1.5600 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.987312 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582355249 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324928651 Ry :2S 001: 2S -431.307697698 Ry :2PP001: 2P* -406.200330472 Ry :2P 001: 2P -378.142409733 Ry :3S 001: 3S -90.232110725 Ry :3PP001: 3P* -79.699256192 Ry :3P 001: 3P -74.275828032 Ry :3DD001: 3D* -55.806429166 Ry :3D 001: 3D -54.650422195 Ry :4S 001: 4S -16.877327042 Ry :4PP001: 4P* -13.049226707 Ry :4P 001: 4P -11.919062434 Ry :4DD001: 4D* -5.669293917 Ry :4D 001: 4D -5.477223833 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247810171 Ry :2S 002: 2S -59.169147911 Ry :2PP002: 2P* -50.871670507 Ry :2P 002: 2P -49.954221003 Ry :3S 002: 3S -5.840085837 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 410.899 0.000 0.000 -410.899 :1S 003: 1S -860.109812334 Ry :2S 003: 2S -108.242059850 Ry :2PP003: 2P* -96.598688560 Ry :2P 003: 2P -93.911393857 Ry :3S 003: 3S -12.997364417 Ry :3PP003: 3P* -9.086307288 Ry :3P 003: 3P -8.717224918 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569139 0.000000 485343.566547 485746.135686 :RTO002: 2 5.841172 0.000000 15302.881388 15308.722560 :RTO003: 3 41.037195 0.000000 36570.226036 36611.263231 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2198566 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2264771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924173 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001926 :DIS : CHARGE DISTANCE ( 0.0001926 for atom 3 spin 1) 0.0001291 :BIG check (qbig,qrms,qtot) 0.642D-04 0.984D-04 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11451 DISTAN 0.0000943 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000469 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.317D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.3491 Expected 0.1463 Next 0.9814 All 0.2009 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.167 RED 0.349 PRED 0.146 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.160D-03 ANGLE= 4.5 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.270D-03 ANGLE= 5.2 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2263903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924418 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956529 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.172 0.000 0.000 93.172 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.172 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.172000000 partial forces ------- BFA.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17984E+00 :EFG001: EFG = -8.65596 *10**21 V / m**2 V20 TOT/SRF= -7.49628 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32798 0.00000 0.00000 4.32798 0.00000 0.00000 0.00000 4.32798 0.00000 0.00000 4.32798 0.00000 0.00000 0.00000 -8.65596 0.00000 0.00000 -8.65596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52431E+00 :EFG002: EFG = 1.07106 *10**21 V / m**2 V20 TOT/SRF= 0.92757 -0.02584 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53553 0.00000 0.00000 -0.53553 0.00000 0.00000 0.00000 -0.53553 0.00000 0.00000 -0.53553 0.00000 0.00000 0.00000 1.07106 0.00000 0.00000 1.07106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30094E+00 :EFG003: EFG = -0.99740 *10**21 V / m**2 V20 TOT/SRF= -0.86378 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49870 0.00000 0.00000 0.49870 0.00000 0.00000 0.00000 0.49870 0.00000 0.00000 0.49870 0.00000 0.00000 0.00000 -0.99740 0.00000 0.00000 -0.99740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 504.321 0.000 0.000 504.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985999E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3740785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3740785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4804580E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4804580E-03 :DEN : DENSITY INTEGRALS = -12243.035286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79228 -0.79228 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09946 -1.09946 :VZERO:v0,v0c,v0x -1.53631 -0.79228 -0.74403 v5,v5c,v5x -1.53631 -0.79228 -0.74403 :VZERY:v0,v0c,v0x -1.87460 -1.09946 -0.77514 v5,v5c,v5x -1.87460 -1.09946 -0.77514 :VZERX:v0,v0c,v0x -0.73588 0.00000 -0.73588 v5,v5c,v5x -0.73588 0.00000 -0.73588 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515043 -3.3515043 -3.3464396 -3.3464396 -3.3437968 :EIG00006: -3.3427004 -2.0038830 -2.0037436 -2.0036632 -2.0036632 :EIG00011: -2.0036490 -2.0036490 -2.0030005 -2.0029344 -2.0026089 :EIG00016: -2.0025247 -1.4593149 -0.3991798 -0.3563192 -0.3563192 :EIG00021: -0.3072612 -0.1707543 0.2060894 0.3170076 0.3315312 :EIG00026: 0.3315312 0.3796493 0.3924006 0.3924006 0.4762666 :EIG00031: 0.4850623 0.5278034 0.5408703 0.5408703 0.5724247 :EIG00036: 0.6225851 0.7287821 0.7391256 0.7391256 0.7964715 :EIG00041: 0.8582012 0.8920617 0.9174606 0.9656180 0.9656180 :EIG00046: 0.9799030 1.1265789 1.1265789 1.1381417 1.1574992 :EIG00051: 1.1853654 1.1857694 1.1882887 1.1882887 1.2399720 :EIG00056: 1.2399720 1.2903603 1.4066949 1.4066949 1.4822083 :EIG00061: 1.5311196 1.5606561 1.5682007 1.5759512 1.5759512 :EIG00066: 1.6393101 1.9016311 1.9040101 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322733 0.353593 2.00000000 :BAN00027: 27 0.339121 0.383302 2.00000000 :BAN00028: 28 0.355017 0.417248 2.00000000 :BAN00029: 29 0.390288 0.440922 2.00000000 :BAN00030: 30 0.427889 0.482257 2.00000000 :BAN00031: 31 0.436598 0.508880 2.00000000 :BAN00032: 32 0.448797 0.527969 2.00000000 :BAN00033: 33 0.478124 0.554113 1.93652090 :BAN00034: 34 0.488122 0.554453 1.88068722 :BAN00035: 35 0.514091 0.614405 0.11906296 :BAN00036: 36 0.519411 0.643923 0.06372892 :BAN00037: 37 0.589528 0.728782 0.00000000 :BAN00038: 38 0.597794 0.739126 0.00000000 :BAN00039: 39 0.705193 0.849442 0.00000000 :BAN00040: 40 0.772536 0.899248 0.00000000 :BAN00041: 41 0.858201 0.952904 0.00000000 Energy to separate low and high energystates: 0.14566 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60526 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2047 0.0238 1.6599 3.2962 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4033 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.588884 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2256 0.0264 2.1212 4.3015 0.0000 1.3031 1.2908 1.1782 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2434 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1547 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.114020 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793438 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0702 0.3469 1.5600 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.987164 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581935880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324920685 Ry :2S 001: 2S -431.307690682 Ry :2PP001: 2P* -406.200323271 Ry :2P 001: 2P -378.142402596 Ry :3S 001: 3S -90.232105311 Ry :3PP001: 3P* -79.699250696 Ry :3P 001: 3P -74.275822629 Ry :3DD001: 3D* -55.806423539 Ry :3D 001: 3D -54.650416599 Ry :4S 001: 4S -16.877324438 Ry :4PP001: 4P* -13.049224263 Ry :4P 001: 4P -11.919060182 Ry :4DD001: 4D* -5.669292158 Ry :4D 001: 4D -5.477222144 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247785772 Ry :2S 002: 2S -59.169130591 Ry :2PP002: 2P* -50.871652207 Ry :2P 002: 2P -49.954202792 Ry :3S 002: 3S -5.840077875 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.050 0.000 0.000 -411.050 :1S 003: 1S -860.109788911 Ry :2S 003: 2S -108.242038073 Ry :2PP003: 2P* -96.598666448 Ry :2P 003: 2P -93.911371790 Ry :3S 003: 3S -12.997348831 Ry :3PP003: 3P* -9.086291828 Ry :3P 003: 3P -8.717209607 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569006 0.000000 485343.565950 485746.134956 :RTO002: 2 5.841188 0.000000 15302.881108 15308.722296 :RTO003: 3 41.036970 0.000000 36570.225798 36611.262768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926309 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2263903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924418 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000648 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001692 :DIS : CHARGE DISTANCE ( 0.0001692 for atom 3 spin 1) 0.0001085 :BIG check (qbig,qrms,qtot) 0.564D-04 0.844D-04 0.108D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11427 DISTAN 0.0000827 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000384 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8484 Expected 0.9814 Next 0.8870 All 0.8376 :INFO : Bounds 0.122D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 2.916 RED 0.848 PRED 0.981 NEXT 0.887 :INFO : DMIXM and Projections 0.113D+00 0.887D+00 :DIRP : |BROYD|= 0.348D-03 |PRATT|= 0.143D-03 ANGLE= 8.8 DEGREES :DIRB : |BROYD|= 0.560D-03 |PRATT|= 0.244D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2262288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956517 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.271 0.000 0.000 93.271 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.271 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.271000000 partial forces ------- BFA.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17983E+00 :EFG001: EFG = -8.65015 *10**21 V / m**2 V20 TOT/SRF= -7.49125 -0.04370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32508 0.00000 0.00000 4.32508 0.00000 0.00000 0.00000 4.32508 0.00000 0.00000 4.32508 0.00000 0.00000 0.00000 -8.65015 0.00000 0.00000 -8.65015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52429E+00 :EFG002: EFG = 1.06851 *10**21 V / m**2 V20 TOT/SRF= 0.92536 -0.02586 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53425 0.00000 0.00000 -0.53425 0.00000 0.00000 0.00000 -0.53425 0.00000 0.00000 -0.53425 0.00000 0.00000 0.00000 1.06851 0.00000 0.00000 1.06851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30094E+00 :EFG003: EFG = -0.99799 *10**21 V / m**2 V20 TOT/SRF= -0.86428 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49899 0.00000 0.00000 0.49899 0.00000 0.00000 0.00000 0.49899 0.00000 0.00000 0.49899 0.00000 0.00000 0.00000 -0.99799 0.00000 0.00000 -0.99799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 504.918 0.000 0.000 504.918 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986308E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3739776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3739776E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4803726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4803726E-03 :DEN : DENSITY INTEGRALS = -12243.037847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79226 -0.79226 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09943 -1.09943 :VZERO:v0,v0c,v0x -1.53629 -0.79226 -0.74402 v5,v5c,v5x -1.53629 -0.79226 -0.74402 :VZERY:v0,v0c,v0x -1.87457 -1.09943 -0.77514 v5,v5c,v5x -1.87457 -1.09943 -0.77514 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515119 -3.3515119 -3.3464471 -3.3464471 -3.3437931 :EIG00006: -3.3426966 -2.0038564 -2.0037170 -2.0036365 -2.0036365 :EIG00011: -2.0036223 -2.0036223 -2.0029738 -2.0029078 -2.0025821 :EIG00016: -2.0024978 -1.4593151 -0.3991826 -0.3563209 -0.3563209 :EIG00021: -0.3072634 -0.1707537 0.2060862 0.3169989 0.3315277 :EIG00026: 0.3315277 0.3796367 0.3923970 0.3923970 0.4762653 :EIG00031: 0.4850606 0.5277927 0.5408657 0.5408657 0.5724141 :EIG00036: 0.6225804 0.7287811 0.7391265 0.7391265 0.7964664 :EIG00041: 0.8581967 0.8920567 0.9174515 0.9656108 0.9656108 :EIG00046: 0.9798999 1.1265804 1.1265804 1.1381364 1.1575017 :EIG00051: 1.1853654 1.1857726 1.1882898 1.1882898 1.2399683 :EIG00056: 1.2399683 1.2903588 1.4066910 1.4066910 1.4822020 :EIG00061: 1.5311140 1.5606531 1.5681931 1.5759485 1.5759485 :EIG00066: 1.6393075 1.9016248 1.9040022 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322729 0.353589 2.00000000 :BAN00027: 27 0.339117 0.383298 2.00000000 :BAN00028: 28 0.355013 0.417239 2.00000000 :BAN00029: 29 0.390284 0.440913 2.00000000 :BAN00030: 30 0.427882 0.482255 2.00000000 :BAN00031: 31 0.436590 0.508876 2.00000000 :BAN00032: 32 0.448795 0.527958 2.00000000 :BAN00033: 33 0.478121 0.554114 1.93652056 :BAN00034: 34 0.488120 0.554449 1.88067182 :BAN00035: 35 0.514087 0.614402 0.11906965 :BAN00036: 36 0.519403 0.643922 0.06373797 :BAN00037: 37 0.589522 0.728781 0.00000000 :BAN00038: 38 0.597789 0.739127 0.00000000 :BAN00039: 39 0.705192 0.849436 0.00000000 :BAN00040: 40 0.772531 0.899243 0.00000000 :BAN00041: 41 0.858197 0.952900 0.00000000 Energy to separate low and high energystates: 0.14565 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03174 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4033 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.588250 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2256 0.0264 2.1212 4.3015 0.0000 1.3031 1.2908 1.1782 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2434 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1547 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.117607 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793397 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3469 1.5600 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.986735 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581589427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324898662 Ry :2S 001: 2S -431.307670335 Ry :2PP001: 2P* -406.200302615 Ry :2P 001: 2P -378.142382048 Ry :3S 001: 3S -90.232087593 Ry :3PP001: 3P* -79.699232841 Ry :3P 001: 3P -74.275804931 Ry :3DD001: 3D* -55.806405474 Ry :3D 001: 3D -54.650398585 Ry :4S 001: 4S -16.877311922 Ry :4PP001: 4P* -13.049212073 Ry :4P 001: 4P -11.919048374 Ry :4DD001: 4D* -5.669281370 Ry :4D 001: 4D -5.477211499 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247761846 Ry :2S 002: 2S -59.169120513 Ry :2PP002: 2P* -50.871640301 Ry :2P 002: 2P -49.954191050 Ry :3S 002: 3S -5.840081102 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.392 0.000 0.000 -411.392 :1S 003: 1S -860.109748532 Ry :2S 003: 2S -108.242000354 Ry :2PP003: 2P* -96.598628214 Ry :2P 003: 2P -93.911333626 Ry :3S 003: 3S -12.997320527 Ry :3PP003: 3P* -9.086263747 Ry :3P 003: 3P -8.717181762 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568069 0.000000 485343.564852 485746.132921 :RTO002: 2 5.841261 0.000000 15302.880661 15308.721922 :RTO003: 3 41.036498 0.000000 36570.225403 36611.261901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600212 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2262288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000491 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000815 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0000909 for atom 3 spin 1) 0.0000788 :BIG check (qbig,qrms,qtot) 0.303D-04 0.567D-04 0.788D-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 17.11377 DISTAN 0.0000593 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000267 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.271D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.7059 Expected 0.8870 Next 0.5481 All 0.7014 :INFO : Bounds 0.161D+00 0.200D+00 0.182D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 2.706 RED 0.706 PRED 0.887 NEXT 0.548 :INFO : DMIXM and Projections 0.161D+00 0.548D+00 :DIRP : |BROYD|= 0.446D-03 |PRATT|= 0.136D-03 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.928D-03 |PRATT|= 0.238D-03 ANGLE= 13.1 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.526 0.000 0.000 93.526 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.526 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.526000000 partial forces ------- BFA.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17981E+00 :EFG001: EFG = -8.64465 *10**21 V / m**2 V20 TOT/SRF= -7.48649 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32233 0.00000 0.00000 4.32233 0.00000 0.00000 0.00000 4.32233 0.00000 0.00000 4.32233 0.00000 0.00000 0.00000 -8.64465 0.00000 0.00000 -8.64465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52429E+00 :EFG002: EFG = 1.06646 *10**21 V / m**2 V20 TOT/SRF= 0.92358 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53323 0.00000 0.00000 -0.53323 0.00000 0.00000 0.00000 -0.53323 0.00000 0.00000 -0.53323 0.00000 0.00000 0.00000 1.06646 0.00000 0.00000 1.06646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30094E+00 :EFG003: EFG = -0.99885 *10**21 V / m**2 V20 TOT/SRF= -0.86503 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49943 0.00000 0.00000 0.49943 0.00000 0.00000 0.00000 0.49943 0.00000 0.00000 0.49943 0.00000 0.00000 0.00000 -0.99885 0.00000 0.00000 -0.99885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.633 0.000 0.000 505.633 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986590E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986590E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3739335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3739335E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4803014E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4803014E-03 :DEN : DENSITY INTEGRALS = -12243.038743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79225 -0.79225 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09940 -1.09940 :VZERO:v0,v0c,v0x -1.53627 -0.79225 -0.74402 v5,v5c,v5x -1.53627 -0.79225 -0.74402 :VZERY:v0,v0c,v0x -1.87453 -1.09940 -0.77513 v5,v5c,v5x -1.87453 -1.09940 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515292 -3.3515292 -3.3464645 -3.3464645 -3.3437948 :EIG00006: -3.3426983 -2.0038371 -2.0036977 -2.0036167 -2.0036167 :EIG00011: -2.0036025 -2.0036025 -2.0029546 -2.0028885 -2.0025619 :EIG00016: -2.0024777 -1.4593264 -0.3991936 -0.3563350 -0.3563350 :EIG00021: -0.3072655 -0.1707550 0.2060797 0.3169877 0.3315225 :EIG00026: 0.3315225 0.3796196 0.3923924 0.3923924 0.4762591 :EIG00031: 0.4850555 0.5277752 0.5408576 0.5408576 0.5723946 :EIG00036: 0.6225636 0.7287764 0.7391216 0.7391216 0.7964585 :EIG00041: 0.8581843 0.8920483 0.9174402 0.9655972 0.9655972 :EIG00046: 0.9798838 1.1265712 1.1265712 1.1381287 1.1574942 :EIG00051: 1.1853583 1.1857670 1.1882828 1.1882828 1.2399616 :EIG00056: 1.2399616 1.2903505 1.4066830 1.4066830 1.4821936 :EIG00061: 1.5311042 1.5606481 1.5681830 1.5759399 1.5759399 :EIG00066: 1.6392983 1.9016179 1.9039939 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322724 0.353584 2.00000000 :BAN00027: 27 0.339111 0.383293 2.00000000 :BAN00028: 28 0.355006 0.417229 2.00000000 :BAN00029: 29 0.390279 0.440898 2.00000000 :BAN00030: 30 0.427873 0.482249 2.00000000 :BAN00031: 31 0.436581 0.508865 2.00000000 :BAN00032: 32 0.448789 0.527940 2.00000000 :BAN00033: 33 0.478114 0.554109 1.93651536 :BAN00034: 34 0.488113 0.554441 1.88065348 :BAN00035: 35 0.514079 0.614392 0.11908089 :BAN00036: 36 0.519389 0.643912 0.06375027 :BAN00037: 37 0.589510 0.728776 0.00000000 :BAN00038: 38 0.597777 0.739122 0.00000000 :BAN00039: 39 0.705185 0.849425 0.00000000 :BAN00040: 40 0.772515 0.899230 0.00000000 :BAN00041: 41 0.858184 0.952889 0.00000000 Energy to separate low and high energystates: 0.14565 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4032 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.588076 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060940 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2257 0.0264 2.1212 4.3015 0.0000 1.3031 1.2909 1.1783 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2434 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1548 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.122647 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3469 1.5599 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.986031 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581651091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324883956 Ry :2S 001: 2S -431.307657528 Ry :2PP001: 2P* -406.200289507 Ry :2P 001: 2P -378.142369051 Ry :3S 001: 3S -90.232077066 Ry :3PP001: 3P* -79.699222191 Ry :3P 001: 3P -74.275794429 Ry :3DD001: 3D* -55.806394665 Ry :3D 001: 3D -54.650387822 Ry :4S 001: 4S -16.877306918 Ry :4PP001: 4P* -13.049207459 Ry :4P 001: 4P -11.919044209 Ry :4DD001: 4D* -5.669278473 Ry :4D 001: 4D -5.477208776 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247758166 Ry :2S 002: 2S -59.169134943 Ry :2PP002: 2P* -50.871652690 Ry :2P 002: 2P -49.954203616 Ry :3S 002: 3S -5.840093840 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.827 0.000 0.000 -411.827 :1S 003: 1S -860.109724236 Ry :2S 003: 2S -108.241975977 Ry :2PP003: 2P* -96.598603808 Ry :2P 003: 2P -93.911309224 Ry :3S 003: 3S -12.997299707 Ry :3PP003: 3P* -9.086243091 Ry :3P 003: 3P -8.717161234 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567180 0.000000 485343.563663 485746.130843 :RTO002: 2 5.841248 0.000000 15302.880453 15308.721701 :RTO003: 3 41.036000 0.000000 36570.225185 36611.261185 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600449 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925440 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0000416 for atom 2 spin 1) 0.0000311 :BIG check (qbig,qrms,qtot) 0.139D-04 0.232D-04 0.311D-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 17.11309 DISTAN 0.0000280 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000125 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.253D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.4696 Expected 0.5481 Next 0.7160 All 0.4690 :INFO : Bounds 0.321D+00 0.200D+00 0.140D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 2.534 RED 0.470 PRED 0.548 NEXT 0.716 :INFO : DMIXM and Projections 0.140D+00 0.716D+00 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.520D-04 ANGLE= 14.8 DEGREES :DIRB : |BROYD|= 0.248D-03 |PRATT|= 0.950D-04 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600009 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.806 0.000 0.000 93.806 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.806 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.806000000 partial forces ------- BFA.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.64282 *10**21 V / m**2 V20 TOT/SRF= -7.48491 -0.04372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.32141 0.00000 0.00000 4.32141 0.00000 0.00000 0.00000 4.32141 0.00000 0.00000 4.32141 0.00000 0.00000 0.00000 -8.64282 0.00000 0.00000 -8.64282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06747 *10**21 V / m**2 V20 TOT/SRF= 0.92446 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53374 0.00000 0.00000 -0.53374 0.00000 0.00000 0.00000 -0.53374 0.00000 0.00000 -0.53374 0.00000 0.00000 0.00000 1.06747 0.00000 0.00000 1.06747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30093E+00 :EFG003: EFG = -0.99945 *10**21 V / m**2 V20 TOT/SRF= -0.86555 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49972 0.00000 0.00000 0.49972 0.00000 0.00000 0.00000 0.49972 0.00000 0.00000 0.49972 0.00000 0.00000 0.00000 -0.99945 0.00000 0.00000 -0.99945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.755 0.000 0.000 505.755 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986604E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3739128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3739128E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802793E-03 :DEN : DENSITY INTEGRALS = -12243.038380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79224 -0.79224 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09939 -1.09939 :VZERO:v0,v0c,v0x -1.53626 -0.79224 -0.74402 v5,v5c,v5x -1.53626 -0.79224 -0.74402 :VZERY:v0,v0c,v0x -1.87452 -1.09939 -0.77513 v5,v5c,v5x -1.87452 -1.09939 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515221 -3.3515221 -3.3464574 -3.3464574 -3.3437893 :EIG00006: -3.3426928 -2.0038474 -2.0037080 -2.0036267 -2.0036267 :EIG00011: -2.0036124 -2.0036124 -2.0029648 -2.0028988 -2.0025718 :EIG00016: -2.0024875 -1.4593279 -0.3991961 -0.3563373 -0.3563373 :EIG00021: -0.3072694 -0.1707589 0.2060772 0.3169888 0.3315232 :EIG00026: 0.3315232 0.3796240 0.3923909 0.3923909 0.4762610 :EIG00031: 0.4850587 0.5277814 0.5408602 0.5408602 0.5724007 :EIG00036: 0.6225594 0.7287744 0.7391206 0.7391206 0.7964549 :EIG00041: 0.8581814 0.8920469 0.9174405 0.9655945 0.9655945 :EIG00046: 0.9798802 1.1265693 1.1265693 1.1381256 1.1574926 :EIG00051: 1.1853574 1.1857655 1.1882815 1.1882815 1.2399587 :EIG00056: 1.2399587 1.2903472 1.4066811 1.4066811 1.4821903 :EIG00061: 1.5311016 1.5606446 1.5681815 1.5759381 1.5759381 :EIG00066: 1.6392963 1.9016153 1.9039917 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322724 0.353580 2.00000000 :BAN00027: 27 0.339111 0.383291 2.00000000 :BAN00028: 28 0.355006 0.417231 2.00000000 :BAN00029: 29 0.390278 0.440903 2.00000000 :BAN00030: 30 0.427875 0.482253 2.00000000 :BAN00031: 31 0.436583 0.508864 2.00000000 :BAN00032: 32 0.448791 0.527947 2.00000000 :BAN00033: 33 0.478117 0.554110 1.93651195 :BAN00034: 34 0.488116 0.554443 1.88065265 :BAN00035: 35 0.514083 0.614391 0.11908300 :BAN00036: 36 0.519392 0.643911 0.06375240 :BAN00037: 37 0.589514 0.728774 0.00000000 :BAN00038: 38 0.597781 0.739121 0.00000000 :BAN00039: 39 0.705185 0.849424 0.00000000 :BAN00040: 40 0.772511 0.899227 0.00000000 :BAN00041: 41 0.858181 0.952886 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03174 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4032 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.587977 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2256 0.0264 2.1212 4.3015 0.0000 1.3031 1.2908 1.1783 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2434 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1547 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.122250 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793374 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3469 1.5600 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.986052 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581775576 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324885973 Ry :2S 001: 2S -431.307659050 Ry :2PP001: 2P* -406.200291149 Ry :2P 001: 2P -378.142370652 Ry :3S 001: 3S -90.232077423 Ry :3PP001: 3P* -79.699222603 Ry :3P 001: 3P -74.275794786 Ry :3DD001: 3D* -55.806395184 Ry :3D 001: 3D -54.650388320 Ry :4S 001: 4S -16.877306361 Ry :4PP001: 4P* -13.049206908 Ry :4P 001: 4P -11.919043651 Ry :4DD001: 4D* -5.669277978 Ry :4D 001: 4D -5.477208285 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247740005 Ry :2S 002: 2S -59.169122738 Ry :2PP002: 2P* -50.871639702 Ry :2P 002: 2P -49.954190698 Ry :3S 002: 3S -5.840087003 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.903 0.000 0.000 -411.903 :1S 003: 1S -860.109743292 Ry :2S 003: 2S -108.241992589 Ry :2PP003: 2P* -96.598620878 Ry :2P 003: 2P -93.911326233 Ry :3S 003: 3S -12.997310200 Ry :3PP003: 3P* -9.086253524 Ry :3P 003: 3P -8.717171551 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567028 0.000000 485343.563866 485746.130894 :RTO002: 2 5.841230 0.000000 15302.880265 15308.721495 :RTO003: 3 41.036079 0.000000 36570.225362 36611.261441 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2201188 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599766 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925676 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600009 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0000333 for atom 2 spin 1) 0.0000271 :BIG check (qbig,qrms,qtot) 0.111D-04 0.197D-04 0.271D-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 17.11287 DISTAN 0.0000176 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000097 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.7071 Expected 0.7160 Next 0.4881 All 0.7381 :INFO : Bounds 0.189D+00 0.200D+00 0.205D+00 0.189D+00 :DIRM : MEMORY 8/8 RESCALE 2.427 RED 0.707 PRED 0.716 NEXT 0.488 :INFO : DMIXM and Projections 0.189D+00 0.488D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.425D-04 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.938D-04 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.189 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956495 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.852 0.000 0.000 93.852 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.852 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.852000000 partial forces ------- BFA.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63934 *10**21 V / m**2 V20 TOT/SRF= -7.48189 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31967 0.00000 0.00000 4.31967 0.00000 0.00000 0.00000 4.31967 0.00000 0.00000 4.31967 0.00000 0.00000 0.00000 -8.63934 0.00000 0.00000 -8.63934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06834 *10**21 V / m**2 V20 TOT/SRF= 0.92521 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53417 0.00000 0.00000 -0.53417 0.00000 0.00000 0.00000 -0.53417 0.00000 0.00000 -0.53417 0.00000 0.00000 0.00000 1.06834 0.00000 0.00000 1.06834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30093E+00 :EFG003: EFG = -0.99967 *10**21 V / m**2 V20 TOT/SRF= -0.86574 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49984 0.00000 0.00000 0.49984 0.00000 0.00000 0.00000 0.49984 0.00000 0.00000 0.49984 0.00000 0.00000 0.00000 -0.99967 0.00000 0.00000 -0.99967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.877 0.000 0.000 505.877 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986689E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3738445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3738445E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802322E-03 :DEN : DENSITY INTEGRALS = -12243.037699 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515264 -3.3515264 -3.3464616 -3.3464616 -3.3437964 :EIG00006: -3.3426999 -2.0038541 -2.0037146 -2.0036332 -2.0036332 :EIG00011: -2.0036189 -2.0036189 -2.0029715 -2.0029054 -2.0025781 :EIG00016: -2.0024939 -1.4593268 -0.3991969 -0.3563366 -0.3563366 :EIG00021: -0.3072743 -0.1707630 0.2060733 0.3169846 0.3315178 :EIG00026: 0.3315178 0.3796194 0.3923858 0.3923858 0.4762556 :EIG00031: 0.4850524 0.5277772 0.5408547 0.5408547 0.5723966 :EIG00036: 0.6225576 0.7287708 0.7391161 0.7391161 0.7964510 :EIG00041: 0.8581787 0.8920422 0.9174361 0.9655920 0.9655920 :EIG00046: 0.9798795 1.1265695 1.1265695 1.1381210 1.1574932 :EIG00051: 1.1853569 1.1857660 1.1882816 1.1882816 1.2399549 :EIG00056: 1.2399549 1.2903443 1.4066787 1.4066787 1.4821857 :EIG00061: 1.5310985 1.5606408 1.5681768 1.5759357 1.5759357 :EIG00066: 1.6392942 1.9016118 1.9039879 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353576 2.00000000 :BAN00027: 27 0.339106 0.383286 2.00000000 :BAN00028: 28 0.355001 0.417226 2.00000000 :BAN00029: 29 0.390272 0.440898 2.00000000 :BAN00030: 30 0.427870 0.482246 2.00000000 :BAN00031: 31 0.436577 0.508860 2.00000000 :BAN00032: 32 0.448786 0.527942 2.00000000 :BAN00033: 33 0.478111 0.554105 1.93651513 :BAN00034: 34 0.488111 0.554438 1.88065531 :BAN00035: 35 0.514077 0.614388 0.11908020 :BAN00036: 36 0.519388 0.643907 0.06374935 :BAN00037: 37 0.589509 0.728771 0.00000000 :BAN00038: 38 0.597776 0.739116 0.00000000 :BAN00039: 39 0.705180 0.849420 0.00000000 :BAN00040: 40 0.772510 0.899225 0.00000000 :BAN00041: 41 0.858179 0.952883 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071344 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4032 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.587770 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2256 0.0264 2.1212 4.3015 0.0000 1.3031 1.2908 1.1783 2.4534 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1547 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.121232 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5600 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.985991 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582103184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324888105 Ry :2S 001: 2S -431.307660375 Ry :2PP001: 2P* -406.200292661 Ry :2P 001: 2P -378.142372101 Ry :3S 001: 3S -90.232076970 Ry :3PP001: 3P* -79.699222236 Ry :3P 001: 3P -74.275794330 Ry :3DD001: 3D* -55.806394976 Ry :3D 001: 3D -54.650388082 Ry :4S 001: 4S -16.877304179 Ry :4PP001: 4P* -13.049204702 Ry :4P 001: 4P -11.919041396 Ry :4DD001: 4D* -5.669275697 Ry :4D 001: 4D -5.477205995 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247737957 Ry :2S 002: 2S -59.169125886 Ry :2PP002: 2P* -50.871642213 Ry :2P 002: 2P -49.954193265 Ry :3S 002: 3S -5.840092214 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.966 0.000 0.000 -411.966 :1S 003: 1S -860.109755366 Ry :2S 003: 2S -108.242003241 Ry :2PP003: 2P* -96.598631807 Ry :2P 003: 2P -93.911337124 Ry :3S 003: 3S -12.997316954 Ry :3PP003: 3P* -9.086260241 Ry :3P 003: 3P -8.717178195 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566616 0.000000 485343.564241 485746.130857 :RTO002: 2 5.841240 0.000000 15302.880154 15308.721394 :RTO003: 3 41.036092 0.000000 36570.225460 36611.261552 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2201023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599906 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000084 :DIS : CHARGE DISTANCE ( 0.0000212 for atom 2 spin 1) 0.0000150 :BIG check (qbig,qrms,qtot) 0.708D-05 0.114D-04 0.150D-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 17.11265 DISTAN 0.0000069 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000056 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.238D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.4933 Expected 0.4881 Next 0.3272 All 0.5458 :INFO : Bounds 0.347D+00 0.200D+00 0.306D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.381 RED 0.493 PRED 0.488 NEXT 0.327 :INFO : DMIXM and Projections 0.200D+00 0.327D+00 :DIRP : |BROYD|= 0.634D-04 |PRATT|= 0.172D-04 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.539D-04 ANGLE= 37.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259117 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600054 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.911 0.000 0.000 93.911 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.911 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.911000000 partial forces ------- BFA.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63720 *10**21 V / m**2 V20 TOT/SRF= -7.48003 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31860 0.00000 0.00000 4.31860 0.00000 0.00000 0.00000 4.31860 0.00000 0.00000 4.31860 0.00000 0.00000 0.00000 -8.63720 0.00000 0.00000 -8.63720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06855 *10**21 V / m**2 V20 TOT/SRF= 0.92539 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53428 0.00000 0.00000 -0.53428 0.00000 0.00000 0.00000 -0.53428 0.00000 0.00000 -0.53428 0.00000 0.00000 0.00000 1.06855 0.00000 0.00000 1.06855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99964 *10**21 V / m**2 V20 TOT/SRF= -0.86571 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49982 0.00000 0.00000 0.49982 0.00000 0.00000 0.00000 0.49982 0.00000 0.00000 0.49982 0.00000 0.00000 0.00000 -0.99964 0.00000 0.00000 -0.99964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.837 0.000 0.000 505.837 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986742E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737942E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802027E-03 :DEN : DENSITY INTEGRALS = -12243.037191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515316 -3.3515316 -3.3464669 -3.3464669 -3.3438033 :EIG00006: -3.3427068 -2.0038541 -2.0037147 -2.0036332 -2.0036332 :EIG00011: -2.0036190 -2.0036190 -2.0029715 -2.0029054 -2.0025782 :EIG00016: -2.0024939 -1.4593280 -0.3991981 -0.3563376 -0.3563376 :EIG00021: -0.3072759 -0.1707645 0.2060713 0.3169818 0.3315142 :EIG00026: 0.3315142 0.3796154 0.3923832 0.3923832 0.4762511 :EIG00031: 0.4850472 0.5277726 0.5408503 0.5408503 0.5723920 :EIG00036: 0.6225566 0.7287689 0.7391130 0.7391130 0.7964497 :EIG00041: 0.8581770 0.8920395 0.9174335 0.9655906 0.9655906 :EIG00046: 0.9798785 1.1265677 1.1265677 1.1381187 1.1574914 :EIG00051: 1.1853548 1.1857642 1.1882798 1.1882798 1.2399533 :EIG00056: 1.2399533 1.2903427 1.4066768 1.4066768 1.4821838 :EIG00061: 1.5310966 1.5606390 1.5681745 1.5759335 1.5759335 :EIG00066: 1.6392922 1.9016106 1.9039863 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322715 0.353574 2.00000000 :BAN00027: 27 0.339102 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417222 2.00000000 :BAN00029: 29 0.390270 0.440893 2.00000000 :BAN00030: 30 0.427866 0.482241 2.00000000 :BAN00031: 31 0.436573 0.508858 2.00000000 :BAN00032: 32 0.448782 0.527938 2.00000000 :BAN00033: 33 0.478106 0.554101 1.93651868 :BAN00034: 34 0.488106 0.554433 1.88065955 :BAN00035: 35 0.514072 0.614385 0.11907886 :BAN00036: 36 0.519384 0.643905 0.06374725 :BAN00037: 37 0.589504 0.728769 0.00000000 :BAN00038: 38 0.597771 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772508 0.899223 0.00000000 :BAN00041: 41 0.858177 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071339 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1847 0.3390 0.1993 0.4032 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.587689 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4227 6.2256 0.0264 2.1212 4.3015 0.0000 1.3031 1.2908 1.1783 2.4535 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3609 0.3546 6.1547 0.4541 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.120623 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793365 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3468 1.5600 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.985951 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582273927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5486421204 = 25.4427177685 sum_i Sigma_oo(i)*n(i)/2= 78.8185059957 *n/2= 78.809837438 :EORB -0.626384213236 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324895401 Ry :2S 001: 2S -431.307666961 Ry :2PP001: 2P* -406.200299395 Ry :2P 001: 2P -378.142378784 Ry :3S 001: 3S -90.232082197 Ry :3PP001: 3P* -79.699227532 Ry :3P 001: 3P -74.275799551 Ry :3DD001: 3D* -55.806400388 Ry :3D 001: 3D -54.650393469 Ry :4S 001: 4S -16.877307457 Ry :4PP001: 4P* -13.049207900 Ry :4P 001: 4P -11.919044491 Ry :4DD001: 4D* -5.669278567 Ry :4D 001: 4D -5.477208831 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247744145 Ry :2S 002: 2S -59.169133265 Ry :2PP002: 2P* -50.871649476 Ry :2P 002: 2P -49.954200537 Ry :3S 002: 3S -5.840098180 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.934 0.000 0.000 -411.934 :1S 003: 1S -860.109752802 Ry :2S 003: 2S -108.242001312 Ry :2PP003: 2P* -96.598629745 Ry :2P 003: 2P -93.911335080 Ry :3S 003: 3S -12.997316914 Ry :3PP003: 3P* -9.086260207 Ry :3P 003: 3P -8.717178192 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566605 0.000000 485343.564646 485746.131250 :RTO002: 2 5.841244 0.000000 15302.880167 15308.721411 :RTO003: 3 41.036075 0.000000 36570.225392 36611.261468 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259117 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600054 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000111 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000111 for atom 2 spin 1) 0.0000082 :BIG check (qbig,qrms,qtot) 0.371D-05 0.602D-05 0.816D-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 17.11258 DISTAN 0.0000022 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0000029 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.238D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.4310 Expected 0.3272 Next 0.3165 All 0.5015 :INFO : Bounds 0.399D+00 0.200D+00 0.316D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.378 RED 0.431 PRED 0.327 NEXT 0.317 :INFO : DMIXM and Projections 0.200D+00 0.317D+00 :DIRP : |BROYD|= 0.152D-04 |PRATT|= 0.553D-05 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.363D-04 |PRATT|= 0.270D-04 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.956498 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.903 0.000 0.000 93.903 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.903 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.903000000 partial forces ------- BFA.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63679 *10**21 V / m**2 V20 TOT/SRF= -7.47968 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31840 0.00000 0.00000 4.31840 0.00000 0.00000 0.00000 4.31840 0.00000 0.00000 4.31840 0.00000 0.00000 0.00000 -8.63679 0.00000 0.00000 -8.63679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06860 *10**21 V / m**2 V20 TOT/SRF= 0.92543 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53430 0.00000 0.00000 -0.53430 0.00000 0.00000 0.00000 -0.53430 0.00000 0.00000 -0.53430 0.00000 0.00000 0.00000 1.06860 0.00000 0.00000 1.06860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99977 *10**21 V / m**2 V20 TOT/SRF= -0.86583 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49989 0.00000 0.00000 0.49989 0.00000 0.00000 0.00000 0.49989 0.00000 0.00000 0.49989 0.00000 0.00000 0.00000 -0.99977 0.00000 0.00000 -0.99977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.805 0.000 0.000 505.805 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986733E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737854E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801980E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801980E-03 :DEN : DENSITY INTEGRALS = -12243.037079 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77512 v5,v5c,v5x -1.87450 -1.09938 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515303 -3.3515303 -3.3464655 -3.3464655 -3.3438022 :EIG00006: -3.3427057 -2.0038555 -2.0037160 -2.0036345 -2.0036345 :EIG00011: -2.0036203 -2.0036203 -2.0029728 -2.0029068 -2.0025795 :EIG00016: -2.0024952 -1.4593290 -0.3991989 -0.3563385 -0.3563385 :EIG00021: -0.3072764 -0.1707652 0.2060709 0.3169822 0.3315145 :EIG00026: 0.3315145 0.3796164 0.3923832 0.3923832 0.4762516 :EIG00031: 0.4850479 0.5277738 0.5408509 0.5408509 0.5723932 :EIG00036: 0.6225560 0.7287685 0.7391129 0.7391129 0.7964494 :EIG00041: 0.8581765 0.8920395 0.9174339 0.9655902 0.9655902 :EIG00046: 0.9798777 1.1265665 1.1265665 1.1381184 1.1574901 :EIG00051: 1.1853539 1.1857629 1.1882786 1.1882786 1.2399529 :EIG00056: 1.2399529 1.2903422 1.4066762 1.4066762 1.4821834 :EIG00061: 1.5310961 1.5606383 1.5681745 1.5759328 1.5759328 :EIG00066: 1.6392915 1.9016105 1.9039862 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417223 2.00000000 :BAN00029: 29 0.390270 0.440894 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436574 0.508858 2.00000000 :BAN00032: 32 0.448783 0.527939 2.00000000 :BAN00033: 33 0.478107 0.554101 1.93651656 :BAN00034: 34 0.488107 0.554434 1.88065715 :BAN00035: 35 0.514073 0.614385 0.11907806 :BAN00036: 36 0.519385 0.643904 0.06374687 :BAN00037: 37 0.589505 0.728769 0.00000000 :BAN00038: 38 0.597772 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772508 0.899223 0.00000000 :BAN00041: 41 0.858176 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562208 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059274 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976161 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974371 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579810836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324898414 Ry :2S 001: 2S -431.307669825 Ry :2PP001: 2P* -406.200302281 Ry :2P 001: 2P -378.142381662 Ry :3S 001: 3S -90.232084884 Ry :3PP001: 3P* -79.699230229 Ry :3P 001: 3P -74.275802234 Ry :3DD001: 3D* -55.806403098 Ry :3D 001: 3D -54.650396175 Ry :4S 001: 4S -16.877309619 Ry :4PP001: 4P* -13.049210029 Ry :4P 001: 4P -11.919046582 Ry :4DD001: 4D* -5.669280553 Ry :4D 001: 4D -5.477210802 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247741622 Ry :2S 002: 2S -59.169131170 Ry :2PP002: 2P* -50.871647312 Ry :2P 002: 2P -49.954198379 Ry :3S 002: 3S -5.840096915 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.916 0.000 0.000 -411.916 :1S 003: 1S -860.109753390 Ry :2S 003: 2S -108.242002010 Ry :2PP003: 2P* -96.598630406 Ry :2P 003: 2P -93.911335746 Ry :3S 003: 3S -12.997318264 Ry :3PP003: 3P* -9.086261553 Ry :3P 003: 3P -8.717179547 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576500 0.000000 485343.564750 485746.141250 :RTO002: 2 5.842549 0.000000 15302.880148 15308.722696 :RTO003: 3 41.038408 0.000000 36570.225374 36611.263782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004968 :DIS : CHARGE DISTANCE ( 0.0011389 for atom 2 spin 1) 0.0007214 :BIG check (qbig,qrms,qtot) 0.380D-03 0.566D-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 17.11256 DISTAN 0.0001554 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003455 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.240D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 97.8184 Expected 0.3165 Next 0.0088 All 117.5002 :INFO : Bounds 0.100D+00 0.200D+00 0.114D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.402 RED 97.818 PRED 0.317 NEXT 0.009 :INFO : DMIXM and Projections 0.100D+00 0.880D-02 :DIRP : |BROYD|= 0.594D-04 |PRATT|= 0.196D-03 ANGLE= 92.9 DEGREES :DIRB : |BROYD|= 0.970D-04 |PRATT|= 0.159D-02 ANGLE= 95.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600045 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.889 0.000 0.000 93.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.889000000 partial forces ------- BFA.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63855 *10**21 V / m**2 V20 TOT/SRF= -7.48121 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31928 0.00000 0.00000 4.31928 0.00000 0.00000 0.00000 4.31928 0.00000 0.00000 4.31928 0.00000 0.00000 0.00000 -8.63855 0.00000 0.00000 -8.63855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06824 *10**21 V / m**2 V20 TOT/SRF= 0.92512 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53412 0.00000 0.00000 -0.53412 0.00000 0.00000 0.00000 -0.53412 0.00000 0.00000 -0.53412 0.00000 0.00000 0.00000 1.06824 0.00000 0.00000 1.06824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30093E+00 :EFG003: EFG = -0.99961 *10**21 V / m**2 V20 TOT/SRF= -0.86569 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49980 0.00000 0.00000 0.49980 0.00000 0.00000 0.00000 0.49980 0.00000 0.00000 0.49980 0.00000 0.00000 0.00000 -0.99961 0.00000 0.00000 -0.99961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.845 0.000 0.000 505.845 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986710E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986710E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3738233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3738233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802209E-03 :DEN : DENSITY INTEGRALS = -12243.037561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515291 -3.3515291 -3.3464644 -3.3464644 -3.3437995 :EIG00006: -3.3427030 -2.0038527 -2.0037133 -2.0036319 -2.0036319 :EIG00011: -2.0036176 -2.0036176 -2.0029702 -2.0029041 -2.0025769 :EIG00016: -2.0024926 -1.4593271 -0.3991972 -0.3563368 -0.3563368 :EIG00021: -0.3072746 -0.1707632 0.2060727 0.3169833 0.3315163 :EIG00026: 0.3315163 0.3796173 0.3923849 0.3923849 0.4762537 :EIG00031: 0.4850501 0.5277747 0.5408527 0.5408527 0.5723941 :EIG00036: 0.6225577 0.7287702 0.7391150 0.7391150 0.7964508 :EIG00041: 0.8581783 0.8920413 0.9174349 0.9655917 0.9655917 :EIG00046: 0.9798795 1.1265689 1.1265689 1.1381204 1.1574926 :EIG00051: 1.1853561 1.1857654 1.1882809 1.1882809 1.2399546 :EIG00056: 1.2399546 1.2903440 1.4066780 1.4066780 1.4821852 :EIG00061: 1.5310979 1.5606404 1.5681760 1.5759350 1.5759350 :EIG00066: 1.6392935 1.9016116 1.9039874 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322717 0.353576 2.00000000 :BAN00027: 27 0.339104 0.383285 2.00000000 :BAN00028: 28 0.355000 0.417224 2.00000000 :BAN00029: 29 0.390271 0.440896 2.00000000 :BAN00030: 30 0.427868 0.482244 2.00000000 :BAN00031: 31 0.436576 0.508860 2.00000000 :BAN00032: 32 0.448784 0.527940 2.00000000 :BAN00033: 33 0.478109 0.554104 1.93651643 :BAN00034: 34 0.488108 0.554436 1.88065613 :BAN00035: 35 0.514075 0.614387 0.11907919 :BAN00036: 36 0.519386 0.643906 0.06374824 :BAN00037: 37 0.589507 0.728770 0.00000000 :BAN00038: 38 0.597773 0.739115 0.00000000 :BAN00039: 39 0.705179 0.849420 0.00000000 :BAN00040: 40 0.772510 0.899224 0.00000000 :BAN00041: 41 0.858178 0.952883 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562268 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976666 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974375 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579677717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324891071 Ry :2S 001: 2S -431.307663100 Ry :2PP001: 2P* -406.200295432 Ry :2P 001: 2P -378.142374857 Ry :3S 001: 3S -90.232079282 Ry :3PP001: 3P* -79.699224570 Ry :3P 001: 3P -74.275796639 Ry :3DD001: 3D* -55.806397344 Ry :3D 001: 3D -54.650390441 Ry :4S 001: 4S -16.877305756 Ry :4PP001: 4P* -13.049206242 Ry :4P 001: 4P -11.919042890 Ry :4DD001: 4D* -5.669277079 Ry :4D 001: 4D -5.477207360 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247741635 Ry :2S 002: 2S -59.169129514 Ry :2PP002: 2P* -50.871645856 Ry :2P 002: 2P -49.954196906 Ry :3S 002: 3S -5.840095152 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.943 0.000 0.000 -411.943 :1S 003: 1S -860.109751564 Ry :2S 003: 2S -108.242000071 Ry :2PP003: 2P* -96.598628510 Ry :2P 003: 2P -93.911333845 Ry :3S 003: 3S -12.997315566 Ry :3PP003: 3P* -9.086258865 Ry :3P 003: 3P -8.717176850 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576430 0.000000 485343.564391 485746.140821 :RTO002: 2 5.842555 0.000000 15302.880170 15308.722725 :RTO003: 3 41.038384 0.000000 36570.225403 36611.263787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218463 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600045 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003422 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004963 :DIS : CHARGE DISTANCE ( 0.0011364 for atom 2 spin 1) 0.0007215 :BIG check (qbig,qrms,qtot) 0.379D-03 0.565D-03 0.722D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11264 DISTAN 0.0001552 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003454 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.243D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.9992 Expected 0.0088 Next 0.0042 All 0.9996 :INFO : Bounds 0.100D+00 0.200D+00 0.237D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.428 RED 0.999 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.423D-02 :DIRP : |BROYD|= 0.511D-04 |PRATT|= 0.198D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.159D-02 ANGLE= 85.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925619 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.902 0.000 0.000 93.902 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.902 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.902000000 partial forces ------- BFA.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63697 *10**21 V / m**2 V20 TOT/SRF= -7.47983 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31848 0.00000 0.00000 4.31848 0.00000 0.00000 0.00000 4.31848 0.00000 0.00000 4.31848 0.00000 0.00000 0.00000 -8.63697 0.00000 0.00000 -8.63697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06854 *10**21 V / m**2 V20 TOT/SRF= 0.92539 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53427 0.00000 0.00000 -0.53427 0.00000 0.00000 0.00000 -0.53427 0.00000 0.00000 -0.53427 0.00000 0.00000 0.00000 1.06854 0.00000 0.00000 1.06854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99980 *10**21 V / m**2 V20 TOT/SRF= -0.86586 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49990 0.00000 0.00000 0.49990 0.00000 0.00000 0.00000 0.49990 0.00000 0.00000 0.49990 0.00000 0.00000 0.00000 -0.99980 0.00000 0.00000 -0.99980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.761 0.000 0.000 505.761 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986719E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986719E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737875E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802012E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802012E-03 :DEN : DENSITY INTEGRALS = -12243.037039 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515302 -3.3515302 -3.3464654 -3.3464654 -3.3438021 :EIG00006: -3.3427056 -2.0038548 -2.0037154 -2.0036339 -2.0036339 :EIG00011: -2.0036197 -2.0036197 -2.0029722 -2.0029061 -2.0025788 :EIG00016: -2.0024946 -1.4593299 -0.3991994 -0.3563393 -0.3563393 :EIG00021: -0.3072759 -0.1707649 0.2060712 0.3169826 0.3315149 :EIG00026: 0.3315149 0.3796169 0.3923836 0.3923836 0.4762518 :EIG00031: 0.4850482 0.5277741 0.5408513 0.5408513 0.5723935 :EIG00036: 0.6225558 0.7287687 0.7391129 0.7391129 0.7964498 :EIG00041: 0.8581764 0.8920398 0.9174344 0.9655903 0.9655903 :EIG00046: 0.9798772 1.1265655 1.1265655 1.1381188 1.1574890 :EIG00051: 1.1853531 1.1857617 1.1882776 1.1882776 1.2399532 :EIG00056: 1.2399532 1.2903422 1.4066761 1.4066761 1.4821838 :EIG00061: 1.5310962 1.5606384 1.5681750 1.5759326 1.5759326 :EIG00066: 1.6392911 1.9016109 1.9039867 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417223 2.00000000 :BAN00029: 29 0.390270 0.440895 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436575 0.508858 2.00000000 :BAN00032: 32 0.448783 0.527939 2.00000000 :BAN00033: 33 0.478107 0.554102 1.93651424 :BAN00034: 34 0.488107 0.554434 1.88065354 :BAN00035: 35 0.514073 0.614385 0.11907621 :BAN00036: 36 0.519385 0.643904 0.06374556 :BAN00037: 37 0.589506 0.728769 0.00000000 :BAN00038: 38 0.597772 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772508 0.899222 0.00000000 :BAN00041: 41 0.858176 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562238 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976183 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974380 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579792329 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324900493 Ry :2S 001: 2S -431.307671915 Ry :2PP001: 2P* -406.200304359 Ry :2P 001: 2P -378.142383743 Ry :3S 001: 3S -90.232087114 Ry :3PP001: 3P* -79.699232454 Ry :3P 001: 3P -74.275804463 Ry :3DD001: 3D* -55.806405309 Ry :3D 001: 3D -54.650398387 Ry :4S 001: 4S -16.877311713 Ry :4PP001: 4P* -13.049212100 Ry :4P 001: 4P -11.919048630 Ry :4DD001: 4D* -5.669282523 Ry :4D 001: 4D -5.477212763 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247743001 Ry :2S 002: 2S -59.169131835 Ry :2PP002: 2P* -50.871648069 Ry :2P 002: 2P -49.954199128 Ry :3S 002: 3S -5.840096837 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.891 0.000 0.000 -411.891 :1S 003: 1S -860.109750834 Ry :2S 003: 2S -108.241999886 Ry :2PP003: 2P* -96.598628187 Ry :2P 003: 2P -93.911333539 Ry :3S 003: 3S -12.997317600 Ry :3PP003: 3P* -9.086260895 Ry :3P 003: 3P -8.717178914 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576628 0.000000 485343.564770 485746.141397 :RTO002: 2 5.842544 0.000000 15302.880174 15308.722718 :RTO003: 3 41.038415 0.000000 36570.225333 36611.263748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218432 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583774 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011389 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004995 :DIS : CHARGE DISTANCE ( 0.0011389 for atom 2 spin 1) 0.0007228 :BIG check (qbig,qrms,qtot) 0.380D-03 0.566D-03 0.723D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11259 DISTAN 0.0001556 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003456 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.259D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 1.0014 Expected 0.0042 Next 0.0031 All 1.0006 :INFO : Bounds 0.100D+00 0.200D+00 0.321D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.586 RED 1.001 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.312D-02 :DIRP : |BROYD|= 0.144D-04 |PRATT|= 0.211D-03 ANGLE= 76.7 DEGREES :DIRB : |BROYD|= 0.381D-04 |PRATT|= 0.159D-02 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689463 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.870 0.000 0.000 93.870 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.870 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.870000000 partial forces ------- BFA.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63672 *10**21 V / m**2 V20 TOT/SRF= -7.47962 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31836 0.00000 0.00000 4.31836 0.00000 0.00000 0.00000 4.31836 0.00000 0.00000 4.31836 0.00000 0.00000 0.00000 -8.63672 0.00000 0.00000 -8.63672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06856 *10**21 V / m**2 V20 TOT/SRF= 0.92540 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53428 0.00000 0.00000 -0.53428 0.00000 0.00000 0.00000 -0.53428 0.00000 0.00000 -0.53428 0.00000 0.00000 0.00000 1.06856 0.00000 0.00000 1.06856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99972 *10**21 V / m**2 V20 TOT/SRF= -0.86579 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49986 0.00000 0.00000 0.49986 0.00000 0.00000 0.00000 0.49986 0.00000 0.00000 0.49986 0.00000 0.00000 0.00000 -0.99972 0.00000 0.00000 -0.99972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.784 0.000 0.000 505.784 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986735E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986735E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737821E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801967E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801967E-03 :DEN : DENSITY INTEGRALS = -12243.037049 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515304 -3.3515304 -3.3464656 -3.3464656 -3.3438024 :EIG00006: -3.3427059 -2.0038553 -2.0037158 -2.0036343 -2.0036343 :EIG00011: -2.0036201 -2.0036201 -2.0029726 -2.0029065 -2.0025793 :EIG00016: -2.0024950 -1.4593291 -0.3991989 -0.3563386 -0.3563386 :EIG00021: -0.3072763 -0.1707651 0.2060709 0.3169822 0.3315145 :EIG00026: 0.3315145 0.3796164 0.3923832 0.3923832 0.4762515 :EIG00031: 0.4850478 0.5277738 0.5408509 0.5408509 0.5723932 :EIG00036: 0.6225561 0.7287685 0.7391128 0.7391128 0.7964495 :EIG00041: 0.8581765 0.8920395 0.9174339 0.9655903 0.9655903 :EIG00046: 0.9798777 1.1265663 1.1265663 1.1381185 1.1574899 :EIG00051: 1.1853537 1.1857626 1.1882784 1.1882784 1.2399530 :EIG00056: 1.2399530 1.2903422 1.4066762 1.4066762 1.4821835 :EIG00061: 1.5310961 1.5606383 1.5681746 1.5759328 1.5759328 :EIG00066: 1.6392914 1.9016106 1.9039862 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417223 2.00000000 :BAN00029: 29 0.390270 0.440894 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436574 0.508858 2.00000000 :BAN00032: 32 0.448783 0.527939 2.00000000 :BAN00033: 33 0.478107 0.554101 1.93651674 :BAN00034: 34 0.488106 0.554434 1.88065757 :BAN00035: 35 0.514073 0.614385 0.11907811 :BAN00036: 36 0.519385 0.643904 0.06374685 :BAN00037: 37 0.589505 0.728769 0.00000000 :BAN00038: 38 0.597772 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772508 0.899223 0.00000000 :BAN00041: 41 0.858177 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562201 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976128 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974385 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579808995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324899647 Ry :2S 001: 2S -431.307670956 Ry :2PP001: 2P* -406.200303432 Ry :2P 001: 2P -378.142382806 Ry :3S 001: 3S -90.232085835 Ry :3PP001: 3P* -79.699231189 Ry :3P 001: 3P -74.275803184 Ry :3DD001: 3D* -55.806404074 Ry :3D 001: 3D -54.650397147 Ry :4S 001: 4S -16.877310277 Ry :4PP001: 4P* -13.049210672 Ry :4P 001: 4P -11.919047206 Ry :4DD001: 4D* -5.669281133 Ry :4D 001: 4D -5.477211377 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247742171 Ry :2S 002: 2S -59.169131442 Ry :2PP002: 2P* -50.871647619 Ry :2P 002: 2P -49.954198683 Ry :3S 002: 3S -5.840097038 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.902 0.000 0.000 -411.902 :1S 003: 1S -860.109752649 Ry :2S 003: 2S -108.242001436 Ry :2PP003: 2P* -96.598629800 Ry :2P 003: 2P -93.911335144 Ry :3S 003: 3S -12.997318065 Ry :3PP003: 3P* -9.086261355 Ry :3P 003: 3P -8.717179355 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576535 0.000000 485343.564810 485746.141345 :RTO002: 2 5.842549 0.000000 15302.880154 15308.722702 :RTO003: 3 41.038409 0.000000 36570.225362 36611.263771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693527 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689463 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003360 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004970 :DIS : CHARGE DISTANCE ( 0.0011375 for atom 2 spin 1) 0.0007210 :BIG check (qbig,qrms,qtot) 0.379D-03 0.565D-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 17.11257 DISTAN 0.0001552 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003452 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.280D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9982 Expected 0.0031 Next 0.0027 All 0.9987 :INFO : Bounds 0.100D+00 0.200D+00 0.376D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.797 RED 0.998 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.266D-02 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.228D-03 ANGLE= 125.7 DEGREES :DIRB : |BROYD|= 0.702D-04 |PRATT|= 0.159D-02 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600082 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951239 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.882 0.000 0.000 93.882 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.882 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.882000000 partial forces ------- BFA.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63704 *10**21 V / m**2 V20 TOT/SRF= -7.47989 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31852 0.00000 0.00000 4.31852 0.00000 0.00000 0.00000 4.31852 0.00000 0.00000 4.31852 0.00000 0.00000 0.00000 -8.63704 0.00000 0.00000 -8.63704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06894 *10**21 V / m**2 V20 TOT/SRF= 0.92572 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53447 0.00000 0.00000 -0.53447 0.00000 0.00000 0.00000 -0.53447 0.00000 0.00000 -0.53447 0.00000 0.00000 0.00000 1.06894 0.00000 0.00000 1.06894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99992 *10**21 V / m**2 V20 TOT/SRF= -0.86595 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49996 0.00000 0.00000 0.49996 0.00000 0.00000 0.00000 0.49996 0.00000 0.00000 0.49996 0.00000 0.00000 0.00000 -0.99992 0.00000 0.00000 -0.99992 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.787 0.000 0.000 505.787 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986709E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737916E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737916E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802036E-03 :DEN : DENSITY INTEGRALS = -12243.036973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515291 -3.3515291 -3.3464644 -3.3464644 -3.3438021 :EIG00006: -3.3427056 -2.0038570 -2.0037176 -2.0036360 -2.0036360 :EIG00011: -2.0036217 -2.0036217 -2.0029744 -2.0029083 -2.0025809 :EIG00016: -2.0024967 -1.4593295 -0.3991992 -0.3563390 -0.3563390 :EIG00021: -0.3072764 -0.1707654 0.2060710 0.3169830 0.3315148 :EIG00026: 0.3315148 0.3796177 0.3923833 0.3923833 0.4762518 :EIG00031: 0.4850482 0.5277752 0.5408515 0.5408515 0.5723945 :EIG00036: 0.6225557 0.7287686 0.7391127 0.7391127 0.7964495 :EIG00041: 0.8581764 0.8920396 0.9174346 0.9655903 0.9655903 :EIG00046: 0.9798773 1.1265659 1.1265659 1.1381184 1.1574894 :EIG00051: 1.1853535 1.1857622 1.1882781 1.1882781 1.2399529 :EIG00056: 1.2399529 1.2903420 1.4066762 1.4066762 1.4821836 :EIG00061: 1.5310962 1.5606381 1.5681750 1.5759327 1.5759327 :EIG00066: 1.6392913 1.9016107 1.9039866 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417224 2.00000000 :BAN00029: 29 0.390270 0.440895 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436575 0.508858 2.00000000 :BAN00032: 32 0.448783 0.527940 2.00000000 :BAN00033: 33 0.478108 0.554102 1.93651555 :BAN00034: 34 0.488107 0.554435 1.88065657 :BAN00035: 35 0.514074 0.614385 0.11907678 :BAN00036: 36 0.519385 0.643904 0.06374563 :BAN00037: 37 0.589506 0.728769 0.00000000 :BAN00038: 38 0.597773 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772508 0.899222 0.00000000 :BAN00041: 41 0.858176 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562237 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059267 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2237 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1528 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.975832 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974385 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579822795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324899228 Ry :2S 001: 2S -431.307670683 Ry :2PP001: 2P* -406.200303120 Ry :2P 001: 2P -378.142382507 Ry :3S 001: 3S -90.232085953 Ry :3PP001: 3P* -79.699231289 Ry :3P 001: 3P -74.275803302 Ry :3DD001: 3D* -55.806404137 Ry :3D 001: 3D -54.650397217 Ry :4S 001: 4S -16.877310737 Ry :4PP001: 4P* -13.049211136 Ry :4P 001: 4P -11.919047680 Ry :4DD001: 4D* -5.669281611 Ry :4D 001: 4D -5.477211856 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247741409 Ry :2S 002: 2S -59.169130688 Ry :2PP002: 2P* -50.871646862 Ry :2P 002: 2P -49.954197926 Ry :3S 002: 3S -5.840096137 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.907 0.000 0.000 -411.907 :1S 003: 1S -860.109755114 Ry :2S 003: 2S -108.242003588 Ry :2PP003: 2P* -96.598631998 Ry :2P 003: 2P -93.911337336 Ry :3S 003: 3S -12.997319820 Ry :3PP003: 3P* -9.086263100 Ry :3P 003: 3P -8.717181091 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576571 0.000000 485343.564735 485746.141306 :RTO002: 2 5.842542 0.000000 15302.880160 15308.722702 :RTO003: 3 41.038437 0.000000 36570.225384 36611.263821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218491 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931107 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600082 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003363 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005025 :DIS : CHARGE DISTANCE ( 0.0011443 for atom 2 spin 1) 0.0007260 :BIG check (qbig,qrms,qtot) 0.381D-03 0.569D-03 0.726D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11257 DISTAN 0.0001563 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003472 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 1.0066 Expected 0.0027 Next 0.0021 All 1.0060 :INFO : Bounds 0.995D-01 0.200D+00 0.470D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 3.080 RED 1.007 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.995D-01 0.213D-02 :DIRP : |BROYD|= 0.999D-05 |PRATT|= 0.252D-03 ANGLE= 71.3 DEGREES :DIRB : |BROYD|= 0.259D-04 |PRATT|= 0.160D-02 ANGLE= 48.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.880 0.000 0.000 93.880 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.880 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.880000000 partial forces ------- BFA.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63691 *10**21 V / m**2 V20 TOT/SRF= -7.47978 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31845 0.00000 0.00000 4.31845 0.00000 0.00000 0.00000 4.31845 0.00000 0.00000 4.31845 0.00000 0.00000 0.00000 -8.63691 0.00000 0.00000 -8.63691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06875 *10**21 V / m**2 V20 TOT/SRF= 0.92556 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53437 0.00000 0.00000 -0.53437 0.00000 0.00000 0.00000 -0.53437 0.00000 0.00000 -0.53437 0.00000 0.00000 0.00000 1.06875 0.00000 0.00000 1.06875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99983 *10**21 V / m**2 V20 TOT/SRF= -0.86588 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49992 0.00000 0.00000 0.49992 0.00000 0.00000 0.00000 0.49992 0.00000 0.00000 0.49992 0.00000 0.00000 0.00000 -0.99983 0.00000 0.00000 -0.99983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.794 0.000 0.000 505.794 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986722E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986722E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737888E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802007E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4802007E-03 :DEN : DENSITY INTEGRALS = -12243.037014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515298 -3.3515298 -3.3464651 -3.3464651 -3.3438022 :EIG00006: -3.3427057 -2.0038560 -2.0037165 -2.0036350 -2.0036350 :EIG00011: -2.0036208 -2.0036208 -2.0029733 -2.0029073 -2.0025799 :EIG00016: -2.0024957 -1.4593295 -0.3991993 -0.3563391 -0.3563391 :EIG00021: -0.3072763 -0.1707653 0.2060709 0.3169826 0.3315147 :EIG00026: 0.3315147 0.3796170 0.3923833 0.3923833 0.4762516 :EIG00031: 0.4850481 0.5277744 0.5408512 0.5408512 0.5723937 :EIG00036: 0.6225556 0.7287685 0.7391127 0.7391127 0.7964494 :EIG00041: 0.8581763 0.8920395 0.9174342 0.9655902 0.9655902 :EIG00046: 0.9798772 1.1265659 1.1265659 1.1381184 1.1574895 :EIG00051: 1.1853535 1.1857622 1.1882781 1.1882781 1.2399529 :EIG00056: 1.2399529 1.2903420 1.4066761 1.4066761 1.4821835 :EIG00061: 1.5310961 1.5606382 1.5681748 1.5759326 1.5759326 :EIG00066: 1.6392912 1.9016106 1.9039864 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417223 2.00000000 :BAN00029: 29 0.390270 0.440895 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436575 0.508858 2.00000000 :BAN00032: 32 0.448783 0.527940 2.00000000 :BAN00033: 33 0.478107 0.554101 1.93651574 :BAN00034: 34 0.488107 0.554434 1.88065638 :BAN00035: 35 0.514073 0.614385 0.11907738 :BAN00036: 36 0.519385 0.643904 0.06374624 :BAN00037: 37 0.589506 0.728769 0.00000000 :BAN00038: 38 0.597772 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772507 0.899222 0.00000000 :BAN00041: 41 0.858176 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562227 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976040 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793915 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974376 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579815088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324899283 Ry :2S 001: 2S -431.307670700 Ry :2PP001: 2P* -406.200303151 Ry :2P 001: 2P -378.142382534 Ry :3S 001: 3S -90.232085816 Ry :3PP001: 3P* -79.699231159 Ry :3P 001: 3P -74.275803166 Ry :3DD001: 3D* -55.806404022 Ry :3D 001: 3D -54.650397100 Ry :4S 001: 4S -16.877310523 Ry :4PP001: 4P* -13.049210927 Ry :4P 001: 4P -11.919047473 Ry :4DD001: 4D* -5.669281422 Ry :4D 001: 4D -5.477211668 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247741879 Ry :2S 002: 2S -59.169131331 Ry :2PP002: 2P* -50.871647490 Ry :2P 002: 2P -49.954198556 Ry :3S 002: 3S -5.840096651 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.910 0.000 0.000 -411.910 :1S 003: 1S -860.109753776 Ry :2S 003: 2S -108.242002373 Ry :2PP003: 2P* -96.598630766 Ry :2P 003: 2P -93.911336106 Ry :3S 003: 3S -12.997318771 Ry :3PP003: 3P* -9.086262057 Ry :3P 003: 3P -8.717180052 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576549 0.000000 485343.564753 485746.141302 :RTO002: 2 5.842544 0.000000 15302.880159 15308.722702 :RTO003: 3 41.038418 0.000000 36570.225374 36611.263792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004991 :DIS : CHARGE DISTANCE ( 0.0011418 for atom 2 spin 1) 0.0007237 :BIG check (qbig,qrms,qtot) 0.381D-03 0.567D-03 0.724D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11256 DISTAN 0.0001559 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003463 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9975 Expected 0.0021 Next 0.0037 All 0.9974 :INFO : Bounds 0.998D-01 0.200D+00 0.274D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 3.472 RED 0.997 PRED 0.002 NEXT 0.004 :INFO : DMIXM and Projections 0.998D-01 0.365D-02 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.284D-03 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.315D-04 |PRATT|= 0.160D-02 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689470 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600075 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.884 0.000 0.000 93.884 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.884 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.884000000 partial forces ------- BFA.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63662 *10**21 V / m**2 V20 TOT/SRF= -7.47953 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31831 0.00000 0.00000 4.31831 0.00000 0.00000 0.00000 4.31831 0.00000 0.00000 4.31831 0.00000 0.00000 0.00000 -8.63662 0.00000 0.00000 -8.63662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06847 *10**21 V / m**2 V20 TOT/SRF= 0.92533 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53424 0.00000 0.00000 -0.53424 0.00000 0.00000 0.00000 -0.53424 0.00000 0.00000 -0.53424 0.00000 0.00000 0.00000 1.06847 0.00000 0.00000 1.06847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99983 *10**21 V / m**2 V20 TOT/SRF= -0.86588 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49992 0.00000 0.00000 0.49992 0.00000 0.00000 0.00000 0.49992 0.00000 0.00000 0.49992 0.00000 0.00000 0.00000 -0.99983 0.00000 0.00000 -0.99983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.795 0.000 0.000 505.795 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986731E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737822E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801958E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801958E-03 :DEN : DENSITY INTEGRALS = -12243.037038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77512 v5,v5c,v5x -1.87450 -1.09938 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515307 -3.3515307 -3.3464659 -3.3464659 -3.3438021 :EIG00006: -3.3427056 -2.0038553 -2.0037159 -2.0036343 -2.0036343 :EIG00011: -2.0036201 -2.0036201 -2.0029727 -2.0029066 -2.0025793 :EIG00016: -2.0024950 -1.4593296 -0.3991993 -0.3563391 -0.3563391 :EIG00021: -0.3072765 -0.1707653 0.2060708 0.3169820 0.3315145 :EIG00026: 0.3315145 0.3796161 0.3923831 0.3923831 0.4762515 :EIG00031: 0.4850480 0.5277735 0.5408509 0.5408509 0.5723928 :EIG00036: 0.6225556 0.7287683 0.7391127 0.7391127 0.7964493 :EIG00041: 0.8581762 0.8920394 0.9174337 0.9655900 0.9655900 :EIG00046: 0.9798772 1.1265658 1.1265658 1.1381183 1.1574894 :EIG00051: 1.1853533 1.1857622 1.1882779 1.1882779 1.2399527 :EIG00056: 1.2399527 1.2903419 1.4066759 1.4066759 1.4821833 :EIG00061: 1.5310958 1.5606380 1.5681744 1.5759325 1.5759325 :EIG00066: 1.6392911 1.9016105 1.9039861 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417223 2.00000000 :BAN00029: 29 0.390270 0.440894 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436574 0.508858 2.00000000 :BAN00032: 32 0.448782 0.527939 2.00000000 :BAN00033: 33 0.478107 0.554101 1.93651587 :BAN00034: 34 0.488106 0.554434 1.88065615 :BAN00035: 35 0.514073 0.614385 0.11907822 :BAN00036: 36 0.519384 0.643904 0.06374717 :BAN00037: 37 0.589505 0.728768 0.00000000 :BAN00038: 38 0.597772 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772507 0.899222 0.00000000 :BAN00041: 41 0.858176 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071747 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562205 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976331 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974366 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579817336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324899462 Ry :2S 001: 2S -431.307670886 Ry :2PP001: 2P* -406.200303334 Ry :2P 001: 2P -378.142382717 Ry :3S 001: 3S -90.232086022 Ry :3PP001: 3P* -79.699231364 Ry :3P 001: 3P -74.275803371 Ry :3DD001: 3D* -55.806404226 Ry :3D 001: 3D -54.650397303 Ry :4S 001: 4S -16.877310686 Ry :4PP001: 4P* -13.049211086 Ry :4P 001: 4P -11.919047627 Ry :4DD001: 4D* -5.669281564 Ry :4D 001: 4D -5.477211810 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247741872 Ry :2S 002: 2S -59.169131555 Ry :2PP002: 2P* -50.871647681 Ry :2P 002: 2P -49.954198750 Ry :3S 002: 3S -5.840097157 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.910 0.000 0.000 -411.910 :1S 003: 1S -860.109752228 Ry :2S 003: 2S -108.242001040 Ry :2PP003: 2P* -96.598629391 Ry :2P 003: 2P -93.911334737 Ry :3S 003: 3S -12.997318052 Ry :3PP003: 3P* -9.086261344 Ry :3P 003: 3P -8.717179351 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576546 0.000000 485343.564758 485746.141304 :RTO002: 2 5.842546 0.000000 15302.880150 15308.722696 :RTO003: 3 41.038409 0.000000 36570.225347 36611.263756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218444 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583778 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689470 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600075 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004970 :DIS : CHARGE DISTANCE ( 0.0011394 for atom 2 spin 1) 0.0007217 :BIG check (qbig,qrms,qtot) 0.380D-03 0.566D-03 0.722D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11255 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003454 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.9971 Expected 0.0037 Next 0.0015 All 0.9972 :INFO : Bounds 0.100D+00 0.200D+00 0.662D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 0.997 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.151D-02 :DIRP : |BROYD|= 0.857D-05 |PRATT|= 0.319D-03 ANGLE= 83.3 DEGREES :DIRB : |BROYD|= 0.155D-04 |PRATT|= 0.161D-02 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259108 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689473 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.885 0.000 0.000 93.885 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.885 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.885000000 partial forces ------- BFA.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63666 *10**21 V / m**2 V20 TOT/SRF= -7.47957 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31833 0.00000 0.00000 4.31833 0.00000 0.00000 0.00000 4.31833 0.00000 0.00000 4.31833 0.00000 0.00000 0.00000 -8.63666 0.00000 0.00000 -8.63666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52428E+00 :EFG002: EFG = 1.06854 *10**21 V / m**2 V20 TOT/SRF= 0.92538 -0.02589 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53427 0.00000 0.00000 -0.53427 0.00000 0.00000 0.00000 -0.53427 0.00000 0.00000 -0.53427 0.00000 0.00000 0.00000 1.06854 0.00000 0.00000 1.06854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99989 *10**21 V / m**2 V20 TOT/SRF= -0.86593 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49994 0.00000 0.00000 0.49994 0.00000 0.00000 0.00000 0.49994 0.00000 0.00000 0.49994 0.00000 0.00000 0.00000 -0.99989 0.00000 0.00000 -0.99989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.810 0.000 0.000 505.810 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986728E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986728E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737825E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737825E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801969E-03 :DEN : DENSITY INTEGRALS = -12243.037092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09938 -1.09938 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09938 -0.77513 v5,v5c,v5x -1.87450 -1.09938 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515304 -3.3515304 -3.3464657 -3.3464657 -3.3438021 :EIG00006: -3.3427056 -2.0038556 -2.0037162 -2.0036346 -2.0036346 :EIG00011: -2.0036204 -2.0036204 -2.0029730 -2.0029069 -2.0025795 :EIG00016: -2.0024953 -1.4593290 -0.3991989 -0.3563385 -0.3563385 :EIG00021: -0.3072766 -0.1707654 0.2060709 0.3169820 0.3315144 :EIG00026: 0.3315144 0.3796162 0.3923830 0.3923830 0.4762516 :EIG00031: 0.4850479 0.5277737 0.5408509 0.5408509 0.5723931 :EIG00036: 0.6225561 0.7287685 0.7391128 0.7391128 0.7964493 :EIG00041: 0.8581765 0.8920394 0.9174338 0.9655902 0.9655902 :EIG00046: 0.9798778 1.1265664 1.1265664 1.1381183 1.1574900 :EIG00051: 1.1853538 1.1857628 1.1882785 1.1882785 1.2399528 :EIG00056: 1.2399528 1.2903422 1.4066761 1.4066761 1.4821833 :EIG00061: 1.5310960 1.5606381 1.5681744 1.5759328 1.5759328 :EIG00066: 1.6392914 1.9016105 1.9039862 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353574 2.00000000 :BAN00027: 27 0.339103 0.383284 2.00000000 :BAN00028: 28 0.354998 0.417223 2.00000000 :BAN00029: 29 0.390270 0.440894 2.00000000 :BAN00030: 30 0.427867 0.482242 2.00000000 :BAN00031: 31 0.436574 0.508858 2.00000000 :BAN00032: 32 0.448783 0.527939 2.00000000 :BAN00033: 33 0.478107 0.554101 1.93651651 :BAN00034: 34 0.488107 0.554434 1.88065702 :BAN00035: 35 0.514073 0.614385 0.11907822 :BAN00036: 36 0.519384 0.643904 0.06374711 :BAN00037: 37 0.589505 0.728768 0.00000000 :BAN00038: 38 0.597772 0.739113 0.00000000 :BAN00039: 39 0.705177 0.849418 0.00000000 :BAN00040: 40 0.772508 0.899223 0.00000000 :BAN00041: 41 0.858176 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562197 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059269 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2237 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1528 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.976224 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793914 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974357 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999987 :SUM : SUM OF EIGENVALUES = -76.579823176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324897781 Ry :2S 001: 2S -431.307669332 Ry :2PP001: 2P* -406.200301749 Ry :2P 001: 2P -378.142381143 Ry :3S 001: 3S -90.232084776 Ry :3PP001: 3P* -79.699230103 Ry :3P 001: 3P -74.275802126 Ry :3DD001: 3D* -55.806402937 Ry :3D 001: 3D -54.650396020 Ry :4S 001: 4S -16.877309808 Ry :4PP001: 4P* -13.049210220 Ry :4P 001: 4P -11.919046779 Ry :4DD001: 4D* -5.669280746 Ry :4D 001: 4D -5.477210997 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247741122 Ry :2S 002: 2S -59.169130779 Ry :2PP002: 2P* -50.871646897 Ry :2P 002: 2P -49.954197967 Ry :3S 002: 3S -5.840096934 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.919 0.000 0.000 -411.919 :1S 003: 1S -860.109752944 Ry :2S 003: 2S -108.242001627 Ry :2PP003: 2P* -96.598630001 Ry :2P 003: 2P -93.911335344 Ry :3S 003: 3S -12.997318365 Ry :3PP003: 3P* -9.086261655 Ry :3P 003: 3P -8.717179657 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576510 0.000000 485343.564681 485746.141190 :RTO002: 2 5.842549 0.000000 15302.880141 15308.722690 :RTO003: 3 41.038413 0.000000 36570.225358 36611.263772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99415 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259108 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689473 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004972 :DIS : CHARGE DISTANCE ( 0.0011422 for atom 2 spin 1) 0.0007227 :BIG check (qbig,qrms,qtot) 0.381D-03 0.567D-03 0.723D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11256 DISTAN 0.0001556 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003460 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0014 Expected 0.0015 Next 0.0027 All 1.0018 :INFO : Bounds 0.999D-01 0.200D+00 0.372D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.234 RED 1.001 PRED 0.002 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.269D-02 :DIRP : |BROYD|= 0.474D-04 |PRATT|= 0.346D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.161D-02 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951245 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.891 0.000 0.000 93.891 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.891 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.891000000 partial forces ------- BFA.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.63605 *10**21 V / m**2 V20 TOT/SRF= -7.47904 -0.04371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31802 0.00000 0.00000 4.31802 0.00000 0.00000 0.00000 4.31802 0.00000 0.00000 4.31802 0.00000 0.00000 0.00000 -8.63605 0.00000 0.00000 -8.63605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52427E+00 :EFG002: EFG = 1.06754 *10**21 V / m**2 V20 TOT/SRF= 0.92451 -0.02590 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.53377 0.00000 0.00000 -0.53377 0.00000 0.00000 0.00000 -0.53377 0.00000 0.00000 -0.53377 0.00000 0.00000 0.00000 1.06754 0.00000 0.00000 1.06754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99991 *10**21 V / m**2 V20 TOT/SRF= -0.86594 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49995 0.00000 0.00000 0.49995 0.00000 0.00000 0.00000 0.49995 0.00000 0.00000 0.49995 0.00000 0.00000 0.00000 -0.99991 0.00000 0.00000 -0.99991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.850 0.000 0.000 505.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986737E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3737687E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801831E-03 :DEN : DENSITY INTEGRALS = -12243.037191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79223 -0.79223 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53625 -0.79223 -0.74402 v5,v5c,v5x -1.53625 -0.79223 -0.74402 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77512 v5,v5c,v5x -1.87450 -1.09937 -0.77512 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515333 -3.3515333 -3.3464686 -3.3464686 -3.3438013 :EIG00006: -3.3427048 -2.0038552 -2.0037158 -2.0036343 -2.0036343 :EIG00011: -2.0036201 -2.0036201 -2.0029726 -2.0029065 -2.0025792 :EIG00016: -2.0024950 -1.4593270 -0.3991977 -0.3563364 -0.3563364 :EIG00021: -0.3072778 -0.1707659 0.2060703 0.3169795 0.3315133 :EIG00026: 0.3315133 0.3796127 0.3923819 0.3923819 0.4762516 :EIG00031: 0.4850477 0.5277700 0.5408498 0.5408498 0.5723896 :EIG00036: 0.6225577 0.7287677 0.7391128 0.7391128 0.7964489 :EIG00041: 0.8581771 0.8920392 0.9174317 0.9655903 0.9655903 :EIG00046: 0.9798796 1.1265683 1.1265683 1.1381184 1.1574919 :EIG00051: 1.1853548 1.1857646 1.1882799 1.1882799 1.2399522 :EIG00056: 1.2399522 1.2903426 1.4066759 1.4066759 1.4821826 :EIG00061: 1.5310957 1.5606379 1.5681729 1.5759332 1.5759332 :EIG00066: 1.6392919 1.9016100 1.9039851 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322715 0.353573 2.00000000 :BAN00027: 27 0.339101 0.383282 2.00000000 :BAN00028: 28 0.354997 0.417221 2.00000000 :BAN00029: 29 0.390268 0.440891 2.00000000 :BAN00030: 30 0.427865 0.482242 2.00000000 :BAN00031: 31 0.436572 0.508858 2.00000000 :BAN00032: 32 0.448782 0.527935 2.00000000 :BAN00033: 33 0.478106 0.554101 1.93651726 :BAN00034: 34 0.488106 0.554433 1.88065589 :BAN00035: 35 0.514072 0.614385 0.11908103 :BAN00036: 36 0.519382 0.643904 0.06375064 :BAN00037: 37 0.589503 0.728768 0.00000000 :BAN00038: 38 0.597770 0.739113 0.00000000 :BAN00039: 39 0.705176 0.849418 0.00000000 :BAN00040: 40 0.772509 0.899223 0.00000000 :BAN00041: 41 0.858177 0.952881 0.00000000 Energy to separate low and high energystates: 0.14564 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03173 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60544 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071741 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2051 0.0239 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3214 0.1848 0.3390 0.1996 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.562101 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.059287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2238 0.0264 2.1214 4.3015 0.0000 1.3032 1.2863 1.1790 2.4553 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3610 0.3547 6.1529 0.4542 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 0.977367 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.577010.0190 0.0105 0.5287 1.0484 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5264 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5605 0.3384 0.0583 0.4387 0.0101 0.4673 :VZZ003: EFG INSIDE SPHERE 3 = -0.974345 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579854409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324894741 Ry :2S 001: 2S -431.307666426 Ry :2PP001: 2P* -406.200298811 Ry :2P 001: 2P -378.142378215 Ry :3S 001: 3S -90.232082157 Ry :3PP001: 3P* -79.699227470 Ry :3P 001: 3P -74.275799506 Ry :3DD001: 3D* -55.806400280 Ry :3D 001: 3D -54.650393367 Ry :4S 001: 4S -16.877307444 Ry :4PP001: 4P* -13.049207864 Ry :4P 001: 4P -11.919044434 Ry :4DD001: 4D* -5.669278426 Ry :4D 001: 4D -5.477208680 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247740346 Ry :2S 002: 2S -59.169130581 Ry :2PP002: 2P* -50.871646600 Ry :2P 002: 2P -49.954197679 Ry :3S 002: 3S -5.840098535 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.941 0.000 0.000 -411.941 :1S 003: 1S -860.109752384 Ry :2S 003: 2S -108.242001199 Ry :2PP003: 2P* -96.598629557 Ry :2P 003: 2P -93.911334902 Ry :3S 003: 3S -12.997317984 Ry :3PP003: 3P* -9.086261279 Ry :3P 003: 3P -8.717179283 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.576373 0.000000 485343.564618 485746.140991 :RTO002: 2 5.842565 0.000000 15302.880098 15308.722663 :RTO003: 3 41.038404 0.000000 36570.225322 36611.263726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2218295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0693474 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0583914 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7931036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004917 :DIS : CHARGE DISTANCE ( 0.0011286 for atom 2 spin 1) 0.0007139 :BIG check (qbig,qrms,qtot) 0.376D-03 0.560D-03 0.714D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11253 DISTAN 0.0001536 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0003417 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.9873 Expected 0.0027 Next 0.1330 All 0.9877 :INFO : Bounds 0.101D+00 0.200D+00 0.752D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 0.987 PRED 0.003 NEXT 0.133 :INFO : DMIXM and Projections 0.101D+00 0.133D+00 :DIRP : |BROYD|= 0.339D-02 |PRATT|= 0.358D-03 ANGLE= 57.8 DEGREES :DIRB : |BROYD|= 0.964D-02 |PRATT|= 0.162D-02 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2256660 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927613 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951240 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.909 0.000 0.000 93.909 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.909 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.909000000 partial forces ------- BFA.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17992E+00 :EFG001: EFG = -8.59671 *10**21 V / m**2 V20 TOT/SRF= -7.44497 -0.04355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29836 0.00000 0.00000 4.29836 0.00000 0.00000 0.00000 4.29836 0.00000 0.00000 4.29836 0.00000 0.00000 0.00000 -8.59671 0.00000 0.00000 -8.59671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52404E+00 :EFG002: EFG = 0.99333 *10**21 V / m**2 V20 TOT/SRF= 0.86025 -0.02640 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49666 0.00000 0.00000 -0.49666 0.00000 0.00000 0.00000 -0.49666 0.00000 0.00000 -0.49666 0.00000 0.00000 0.00000 0.99333 0.00000 0.00000 0.99333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99845 *10**21 V / m**2 V20 TOT/SRF= -0.86468 -0.00877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49922 0.00000 0.00000 0.49922 0.00000 0.00000 0.00000 0.49922 0.00000 0.00000 0.49922 0.00000 0.00000 0.00000 -0.99845 0.00000 0.00000 -0.99845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.309 0.000 0.000 508.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987076E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4792405E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4792405E-03 :DEN : DENSITY INTEGRALS = -12243.043541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79199 -0.79199 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09929 -1.09929 :VZERO:v0,v0c,v0x -1.53602 -0.79199 -0.74403 v5,v5c,v5x -1.53602 -0.79199 -0.74403 :VZERY:v0,v0c,v0x -1.87438 -1.09929 -0.77510 v5,v5c,v5x -1.87438 -1.09929 -0.77510 :VZERX:v0,v0c,v0x -0.73585 0.00000 -0.73585 v5,v5c,v5x -0.73585 0.00000 -0.73585 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517561 -3.3517561 -3.3466911 -3.3466911 -3.3437454 :EIG00006: -3.3426487 -2.0038171 -2.0036777 -2.0036015 -2.0036015 :EIG00011: -2.0035872 -2.0035872 -2.0029349 -2.0028688 -2.0025469 :EIG00016: -2.0024627 -1.4591887 -0.3991092 -0.3561923 -0.3561923 :EIG00021: -0.3073536 -0.1708004 0.2060299 0.3167915 0.3314375 :EIG00026: 0.3314375 0.3793498 0.3923066 0.3923066 0.4762531 :EIG00031: 0.4850282 0.5274935 0.5407712 0.5407712 0.5721336 :EIG00036: 0.6226721 0.7287167 0.7391128 0.7391128 0.7964209 :EIG00041: 0.8582240 0.8920242 0.9172838 0.9655989 0.9655989 :EIG00046: 0.9800091 1.1266971 1.1266971 1.1381275 1.1576249 :EIG00051: 1.1854283 1.1858883 1.1883768 1.1883768 1.2399128 :EIG00056: 1.2399128 1.2903734 1.4066598 1.4066598 1.4821355 :EIG00061: 1.5310738 1.5606258 1.5680678 1.5759614 1.5759614 :EIG00066: 1.6393270 1.9015774 1.9039141 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322642 0.353529 2.00000000 :BAN00027: 27 0.339015 0.383203 2.00000000 :BAN00028: 28 0.354914 0.417086 2.00000000 :BAN00029: 29 0.390186 0.440689 2.00000000 :BAN00030: 30 0.427735 0.482208 2.00000000 :BAN00031: 31 0.436435 0.508838 2.00000000 :BAN00032: 32 0.448705 0.527657 2.00000000 :BAN00033: 33 0.478041 0.554093 1.93647632 :BAN00034: 34 0.488049 0.554346 1.88038804 :BAN00035: 35 0.513985 0.614367 0.11919127 :BAN00036: 36 0.519209 0.643906 0.06394437 :BAN00037: 37 0.589369 0.728717 0.00000000 :BAN00038: 38 0.597640 0.739113 0.00000000 :BAN00039: 39 0.705124 0.849412 0.00000000 :BAN00040: 40 0.772606 0.899267 0.00000000 :BAN00041: 41 0.858224 0.952908 0.00000000 Energy to separate low and high energystates: 0.14553 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60535 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7712 -0.3732 0.0054 -0.2419 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1848 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.558827 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060750 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2251 0.0264 2.1213 4.3016 0.0000 1.3029 1.2877 1.1797 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4632 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3611 0.3547 6.1542 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.065367 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793445 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5600 0.3384 0.0584 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.984216 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582500210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324707176 Ry :2S 001: 2S -431.307485742 Ry :2PP001: 2P* -406.200116423 Ry :2P 001: 2P -378.142196391 Ry :3S 001: 3S -90.231916475 Ry :3PP001: 3P* -79.699061094 Ry :3P 001: 3P -74.275633798 Ry :3DD001: 3D* -55.806232614 Ry :3D 001: 3D -54.650225951 Ry :4S 001: 4S -16.877153372 Ry :4PP001: 4P* -13.049054063 Ry :4P 001: 4P -11.918891065 Ry :4DD001: 4D* -5.669125909 Ry :4D 001: 4D -5.477056317 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247712171 Ry :2S 002: 2S -59.169133472 Ry :2PP002: 2P* -50.871643753 Ry :2P 002: 2P -49.954195380 Ry :3S 002: 3S -5.840221410 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.250 0.000 0.000 -413.250 :1S 003: 1S -860.109693287 Ry :2S 003: 2S -108.241954845 Ry :2PP003: 2P* -96.598581570 Ry :2P 003: 2P -93.911287128 Ry :3S 003: 3S -12.997279504 Ry :3PP003: 3P* -9.086223131 Ry :3P 003: 3P -8.717141344 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.550745 0.000000 485343.561647 485746.112392 :RTO002: 2 5.843618 0.000000 15302.877330 15308.720948 :RTO003: 3 41.036091 0.000000 36570.222667 36611.258758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2202085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689726 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598542 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926386 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2256660 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927613 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000753 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000825 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001060 :DIS : CHARGE DISTANCE ( 0.0001060 for atom 3 spin 1) 0.0000905 :BIG check (qbig,qrms,qtot) 0.353D-04 0.646D-04 0.905D-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 17.11057 DISTAN 0.0000912 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000359 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.4264 Expected 0.1330 Next 0.9803 All 0.1498 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.590 RED 0.426 PRED 0.133 NEXT 0.980 :INFO : DMIXM and Projections 0.102D+00 0.980D+00 :DIRP : |BROYD|= 0.244D-03 |PRATT|= 0.175D-03 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.242D-03 ANGLE= 29.8 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2257171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.059 0.000 0.000 95.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.059000000 partial forces ------- BFA.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17992E+00 :EFG001: EFG = -8.59938 *10**21 V / m**2 V20 TOT/SRF= -7.44728 -0.04355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29969 0.00000 0.00000 4.29969 0.00000 0.00000 0.00000 4.29969 0.00000 0.00000 4.29969 0.00000 0.00000 0.00000 -8.59938 0.00000 0.00000 -8.59938 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52405E+00 :EFG002: EFG = 0.99617 *10**21 V / m**2 V20 TOT/SRF= 0.86271 -0.02639 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49808 0.00000 0.00000 -0.49808 0.00000 0.00000 0.00000 -0.49808 0.00000 0.00000 -0.49808 0.00000 0.00000 0.00000 0.99617 0.00000 0.00000 0.99617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99827 *10**21 V / m**2 V20 TOT/SRF= -0.86453 -0.00877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49914 0.00000 0.00000 0.49914 0.00000 0.00000 0.00000 0.49914 0.00000 0.00000 0.49914 0.00000 0.00000 0.00000 -0.99827 0.00000 0.00000 -0.99827 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.276 0.000 0.000 508.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986977E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986977E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729522E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4792901E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4792901E-03 :DEN : DENSITY INTEGRALS = -12243.042983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79200 -0.79200 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09930 -1.09930 :VZERO:v0,v0c,v0x -1.53603 -0.79200 -0.74403 v5,v5c,v5x -1.53603 -0.79200 -0.74403 :VZERY:v0,v0c,v0x -1.87440 -1.09930 -0.77510 v5,v5c,v5x -1.87440 -1.09930 -0.77510 :VZERX:v0,v0c,v0x -0.73585 0.00000 -0.73585 v5,v5c,v5x -0.73585 0.00000 -0.73585 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517499 -3.3517499 -3.3466849 -3.3466849 -3.3437472 :EIG00006: -3.3426505 -2.0038211 -2.0036817 -2.0036053 -2.0036053 :EIG00011: -2.0035910 -2.0035910 -2.0029389 -2.0028728 -2.0025507 :EIG00016: -2.0024665 -1.4591913 -0.3991099 -0.3561944 -0.3561944 :EIG00021: -0.3073495 -0.1707979 0.2060336 0.3167980 0.3314409 :EIG00026: 0.3314409 0.3793581 0.3923104 0.3923104 0.4762543 :EIG00031: 0.4850294 0.5275014 0.5407745 0.5407745 0.5721412 :EIG00036: 0.6226723 0.7287202 0.7391145 0.7391145 0.7964242 :EIG00041: 0.8582253 0.8920267 0.9172897 0.9656012 0.9656012 :EIG00046: 0.9800085 1.1266950 1.1266950 1.1381299 1.1576222 :EIG00051: 1.1854272 1.1858857 1.1883750 1.1883750 1.2399162 :EIG00056: 1.2399162 1.2903757 1.4066620 1.4066620 1.4821391 :EIG00061: 1.5310768 1.5606284 1.5680731 1.5759629 1.5759629 :EIG00066: 1.6393281 1.9015808 1.9039187 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322646 0.353533 2.00000000 :BAN00027: 27 0.339018 0.383207 2.00000000 :BAN00028: 28 0.354917 0.417091 2.00000000 :BAN00029: 29 0.390190 0.440696 2.00000000 :BAN00030: 30 0.427739 0.482209 2.00000000 :BAN00031: 31 0.436440 0.508841 2.00000000 :BAN00032: 32 0.448708 0.527665 2.00000000 :BAN00033: 33 0.478044 0.554095 1.93647836 :BAN00034: 34 0.488051 0.554349 1.88039605 :BAN00035: 35 0.513988 0.614370 0.11918737 :BAN00036: 36 0.519215 0.643908 0.06393821 :BAN00037: 37 0.589373 0.728720 0.00000000 :BAN00038: 38 0.597644 0.739114 0.00000000 :BAN00039: 39 0.705127 0.849415 0.00000000 :BAN00040: 40 0.772606 0.899268 0.00000000 :BAN00041: 41 0.858225 0.952910 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60536 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0394 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7712 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3211 0.1848 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.559087 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4229 6.2251 0.0264 2.1213 4.3016 0.0000 1.3029 1.2877 1.1797 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2720 0.3611 0.3547 6.1542 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.062881 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793453 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5600 0.3384 0.0584 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.984232 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582434038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324719951 Ry :2S 001: 2S -431.307496914 Ry :2PP001: 2P* -406.200127936 Ry :2P 001: 2P -378.142207788 Ry :3S 001: 3S -90.231924871 Ry :3PP001: 3P* -79.699069621 Ry :3P 001: 3P -74.275642197 Ry :3DD001: 3D* -55.806241364 Ry :3D 001: 3D -54.650234655 Ry :4S 001: 4S -16.877159402 Ry :4PP001: 4P* -13.049060019 Ry :4P 001: 4P -11.918896917 Ry :4DD001: 4D* -5.669131520 Ry :4D 001: 4D -5.477061891 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247715174 Ry :2S 002: 2S -59.169133874 Ry :2PP002: 2P* -50.871644528 Ry :2P 002: 2P -49.954196121 Ry :3S 002: 3S -5.840218116 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.251 0.000 0.000 -413.251 :1S 003: 1S -860.109703127 Ry :2S 003: 2S -108.241962965 Ry :2PP003: 2P* -96.598589989 Ry :2P 003: 2P -93.911295507 Ry :3S 003: 3S -12.997283866 Ry :3PP003: 3P* -9.086227437 Ry :3P 003: 3P -8.717145572 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.551189 0.000000 485343.562273 485746.113462 :RTO002: 2 5.843588 0.000000 15302.877461 15308.721049 :RTO003: 3 41.036176 0.000000 36570.223068 36611.259243 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2202060 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598436 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2257171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000597 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000731 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000868 :DIS : CHARGE DISTANCE ( 0.0000868 for atom 3 spin 1) 0.0000759 :BIG check (qbig,qrms,qtot) 0.289D-04 0.541D-04 0.759D-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 17.11084 DISTAN 0.0000780 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000318 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 0.8700 Expected 0.9803 Next 0.5736 All 0.8713 :INFO : Bounds 0.117D+00 0.200D+00 0.174D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 3.122 RED 0.870 PRED 0.980 NEXT 0.574 :INFO : DMIXM and Projections 0.117D+00 0.574D+00 :DIRP : |BROYD|= 0.920D-03 |PRATT|= 0.150D-03 ANGLE= 9.8 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.226D-03 ANGLE= 13.3 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926808 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.025 0.000 0.000 95.025 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.025 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.025000000 partial forces ------- BFA.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17993E+00 :EFG001: EFG = -8.60931 *10**21 V / m**2 V20 TOT/SRF= -7.45589 -0.04355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30466 0.00000 0.00000 4.30466 0.00000 0.00000 0.00000 4.30466 0.00000 0.00000 4.30466 0.00000 0.00000 0.00000 -8.60931 0.00000 0.00000 -8.60931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52408E+00 :EFG002: EFG = 1.00460 *10**21 V / m**2 V20 TOT/SRF= 0.87001 -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 -0.50230 0.00000 0.00000 -0.50230 0.00000 0.00000 0.00000 -0.50230 0.00000 0.00000 -0.50230 0.00000 0.00000 0.00000 1.00460 0.00000 0.00000 1.00460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.99755 *10**21 V / m**2 V20 TOT/SRF= -0.86390 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49878 0.00000 0.00000 0.49878 0.00000 0.00000 0.00000 0.49878 0.00000 0.00000 0.49878 0.00000 0.00000 0.00000 -0.99755 0.00000 0.00000 -0.99755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.324 0.000 0.000 508.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986511E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732048E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794643E-03 :DEN : DENSITY INTEGRALS = -12243.041550 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87446 -1.09935 -0.77511 v5,v5c,v5x -1.87446 -1.09935 -0.77511 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517246 -3.3517246 -3.3466597 -3.3466597 -3.3437399 :EIG00006: -3.3426432 -2.0038362 -2.0036968 -2.0036199 -2.0036199 :EIG00011: -2.0036056 -2.0036056 -2.0029542 -2.0028881 -2.0025652 :EIG00016: -2.0024810 -1.4591953 -0.3991073 -0.3561956 -0.3561956 :EIG00021: -0.3073345 -0.1707878 0.2060501 0.3168209 0.3314571 :EIG00026: 0.3314571 0.3793876 0.3923265 0.3923265 0.4762671 :EIG00031: 0.4850423 0.5275290 0.5407922 0.5407922 0.5721698 :EIG00036: 0.6226815 0.7287357 0.7391265 0.7391265 0.7964388 :EIG00041: 0.8582358 0.8920404 0.9173113 0.9656134 0.9656134 :EIG00046: 0.9800141 1.1266937 1.1266937 1.1381436 1.1576178 :EIG00051: 1.1854269 1.1858812 1.1883724 1.1883724 1.2399307 :EIG00056: 1.2399307 1.2903901 1.4066721 1.4066721 1.4821537 :EIG00061: 1.5310903 1.5606406 1.5680939 1.5759731 1.5759731 :EIG00066: 1.6393367 1.9015961 1.9039372 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322662 0.353548 2.00000000 :BAN00027: 27 0.339035 0.383223 2.00000000 :BAN00028: 28 0.354934 0.417112 2.00000000 :BAN00029: 29 0.390206 0.440721 2.00000000 :BAN00030: 30 0.427760 0.482223 2.00000000 :BAN00031: 31 0.436461 0.508857 2.00000000 :BAN00032: 32 0.448725 0.527693 2.00000000 :BAN00033: 33 0.478060 0.554108 1.93648144 :BAN00034: 34 0.488067 0.554367 1.88041426 :BAN00035: 35 0.514006 0.614384 0.11918178 :BAN00036: 36 0.519238 0.643921 0.06392779 :BAN00037: 37 0.589393 0.728736 0.00000000 :BAN00038: 38 0.597664 0.739127 0.00000000 :BAN00039: 39 0.705142 0.849429 0.00000000 :BAN00040: 40 0.772615 0.899280 0.00000000 :BAN00041: 41 0.858236 0.952921 0.00000000 Energy to separate low and high energystates: 0.14556 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03165 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0394 0.0464 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557194 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060251 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2246 0.0264 2.1213 4.3016 0.0000 1.3028 1.2875 1.1795 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1537 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.054177 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793657 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576710.0190 0.0105 0.5286 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5602 0.3383 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.973049 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581978587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324769102 Ry :2S 001: 2S -431.307538781 Ry :2PP001: 2P* -406.200171322 Ry :2P 001: 2P -378.142250653 Ry :3S 001: 3S -90.231954510 Ry :3PP001: 3P* -79.699099838 Ry :3P 001: 3P -74.275671854 Ry :3DD001: 3D* -55.806272551 Ry :3D 001: 3D -54.650265638 Ry :4S 001: 4S -16.877178643 Ry :4PP001: 4P* -13.049078931 Ry :4P 001: 4P -11.918915370 Ry :4DD001: 4D* -5.669148876 Ry :4D 001: 4D -5.477079076 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247707465 Ry :2S 002: 2S -59.169117384 Ry :2PP002: 2P* -50.871629129 Ry :2P 002: 2P -49.954180624 Ry :3S 002: 3S -5.840199184 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.375 0.000 0.000 -413.375 :1S 003: 1S -860.109740406 Ry :2S 003: 2S -108.241993630 Ry :2PP003: 2P* -96.598621790 Ry :2P 003: 2P -93.911327160 Ry :3S 003: 3S -12.997300519 Ry :3PP003: 3P* -9.086243868 Ry :3P 003: 3P -8.717161709 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569403 0.000000 485343.565062 485746.134465 :RTO002: 2 5.843632 0.000000 15302.877752 15308.721383 :RTO003: 3 41.038025 0.000000 36570.224797 36611.262821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2207309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0593551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7928498 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926808 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003881 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001538 :DIS : CHARGE DISTANCE ( 0.0003881 for atom 2 spin 1) 0.0002220 :BIG check (qbig,qrms,qtot) 0.129D-03 0.187D-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 17.11207 DISTAN 0.0000532 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000850 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.9528 Expected 0.5736 Next 0.1819 All 2.0663 :INFO : Bounds 0.585D-01 0.200D+00 0.550D+00 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 3.088 RED 1.953 PRED 0.574 NEXT 0.182 :INFO : DMIXM and Projections 0.585D-01 0.182D+00 :DIRP : |BROYD|= 0.698D-04 |PRATT|= 0.505D-04 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.388D-03 |PRATT|= 0.233D-03 ANGLE= 76.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689972 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951386 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.949 0.000 0.000 94.949 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.949 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.949000000 partial forces ------- BFA.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17994E+00 :EFG001: EFG = -8.60900 *10**21 V / m**2 V20 TOT/SRF= -7.45561 -0.04355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30450 0.00000 0.00000 4.30450 0.00000 0.00000 0.00000 4.30450 0.00000 0.00000 4.30450 0.00000 0.00000 0.00000 -8.60900 0.00000 0.00000 -8.60900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52408E+00 :EFG002: EFG = 1.00276 *10**21 V / m**2 V20 TOT/SRF= 0.86842 -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 -0.50138 0.00000 0.00000 -0.50138 0.00000 0.00000 0.00000 -0.50138 0.00000 0.00000 -0.50138 0.00000 0.00000 0.00000 1.00276 0.00000 0.00000 1.00276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.99715 *10**21 V / m**2 V20 TOT/SRF= -0.86356 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49857 0.00000 0.00000 0.49857 0.00000 0.00000 0.00000 0.49857 0.00000 0.00000 0.49857 0.00000 0.00000 0.00000 -0.99715 0.00000 0.00000 -0.99715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.420 0.000 0.000 508.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986470E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986470E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732009E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794470E-03 :DEN : DENSITY INTEGRALS = -12243.041117 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53607 -0.79204 -0.74404 v5,v5c,v5x -1.53607 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87446 -1.09935 -0.77511 v5,v5c,v5x -1.87446 -1.09935 -0.77511 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517406 -3.3517406 -3.3466757 -3.3466757 -3.3437476 :EIG00006: -3.3426509 -2.0038356 -2.0036962 -2.0036195 -2.0036195 :EIG00011: -2.0036052 -2.0036052 -2.0029536 -2.0028875 -2.0025648 :EIG00016: -2.0024806 -1.4591890 -0.3991024 -0.3561886 -0.3561886 :EIG00021: -0.3073359 -0.1707878 0.2060495 0.3168121 0.3314513 :EIG00026: 0.3314513 0.3793732 0.3923230 0.3923230 0.4762625 :EIG00031: 0.4850353 0.5275125 0.5407846 0.5407846 0.5721539 :EIG00036: 0.6226882 0.7287342 0.7391248 0.7391248 0.7964394 :EIG00041: 0.8582386 0.8920390 0.9173044 0.9656153 0.9656153 :EIG00046: 0.9800212 1.1266996 1.1266996 1.1381448 1.1576239 :EIG00051: 1.1854299 1.1858867 1.1883768 1.1883768 1.2399304 :EIG00056: 1.2399304 1.2903929 1.4066724 1.4066724 1.4821532 :EIG00061: 1.5310909 1.5606418 1.5680900 1.5759749 1.5759749 :EIG00066: 1.6393388 1.9015962 1.9039358 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322656 0.353548 2.00000000 :BAN00027: 27 0.339030 0.383220 2.00000000 :BAN00028: 28 0.354929 0.417103 2.00000000 :BAN00029: 29 0.390202 0.440709 2.00000000 :BAN00030: 30 0.427751 0.482216 2.00000000 :BAN00031: 31 0.436452 0.508856 2.00000000 :BAN00032: 32 0.448718 0.527677 2.00000000 :BAN00033: 33 0.478051 0.554105 1.93648387 :BAN00034: 34 0.488059 0.554360 1.88040660 :BAN00035: 35 0.513996 0.614382 0.11918040 :BAN00036: 36 0.519228 0.643920 0.06392913 :BAN00037: 37 0.589382 0.728734 0.00000000 :BAN00038: 38 0.597653 0.739125 0.00000000 :BAN00039: 39 0.705138 0.849429 0.00000000 :BAN00040: 40 0.772620 0.899283 0.00000000 :BAN00041: 41 0.858239 0.952924 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557122 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2247 0.0264 2.1213 4.3016 0.0000 1.3028 1.2876 1.1795 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1538 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.056510 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793629 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576710.0190 0.0105 0.5286 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5602 0.3383 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.972917 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582248853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324766472 Ry :2S 001: 2S -431.307535547 Ry :2PP001: 2P* -406.200168210 Ry :2P 001: 2P -378.142247499 Ry :3S 001: 3S -90.231950298 Ry :3PP001: 3P* -79.699095673 Ry :3P 001: 3P -74.275667643 Ry :3DD001: 3D* -55.806268463 Ry :3D 001: 3D -54.650261533 Ry :4S 001: 4S -16.877173524 Ry :4PP001: 4P* -13.049073781 Ry :4P 001: 4P -11.918910177 Ry :4DD001: 4D* -5.669143583 Ry :4D 001: 4D -5.477073767 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247722521 Ry :2S 002: 2S -59.169131602 Ry :2PP002: 2P* -50.871643459 Ry :2P 002: 2P -49.954194945 Ry :3S 002: 3S -5.840212598 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.433 0.000 0.000 -413.433 :1S 003: 1S -860.109742868 Ry :2S 003: 2S -108.241995667 Ry :2PP003: 2P* -96.598623947 Ry :2P 003: 2P -93.911329302 Ry :3S 003: 3S -12.997300115 Ry :3PP003: 3P* -9.086243446 Ry :3P 003: 3P -8.717161241 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569035 0.000000 485343.565299 485746.134334 :RTO002: 2 5.843681 0.000000 15302.877796 15308.721477 :RTO003: 3 41.037989 0.000000 36570.224901 36611.262890 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2206028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0594589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7928218 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689972 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002992 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001255 :DIS : CHARGE DISTANCE ( 0.0002992 for atom 2 spin 1) 0.0001752 :BIG check (qbig,qrms,qtot) 0.997D-04 0.145D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11213 DISTAN 0.0000486 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000652 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.303D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.8437 Expected 0.1819 Next 0.2372 All 0.7742 :INFO : Bounds 0.756D-01 0.200D+00 0.422D+00 0.756D-01 :DIRM : MEMORY 8/8 RESCALE 3.034 RED 0.844 PRED 0.182 NEXT 0.237 :INFO : DMIXM and Projections 0.756D-01 0.237D+00 :DIRP : |BROYD|= 0.511D-04 |PRATT|= 0.585D-04 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.747D-04 |PRATT|= 0.233D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598291 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926823 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.987 0.000 0.000 94.987 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.987 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.987000000 partial forces ------- BFA.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17994E+00 :EFG001: EFG = -8.60945 *10**21 V / m**2 V20 TOT/SRF= -7.45601 -0.04355 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30473 0.00000 0.00000 4.30473 0.00000 0.00000 0.00000 4.30473 0.00000 0.00000 4.30473 0.00000 0.00000 0.00000 -8.60945 0.00000 0.00000 -8.60945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52408E+00 :EFG002: EFG = 1.00319 *10**21 V / m**2 V20 TOT/SRF= 0.86879 -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 -0.50159 0.00000 0.00000 -0.50159 0.00000 0.00000 0.00000 -0.50159 0.00000 0.00000 -0.50159 0.00000 0.00000 0.00000 1.00319 0.00000 0.00000 1.00319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.99692 *10**21 V / m**2 V20 TOT/SRF= -0.86335 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49846 0.00000 0.00000 0.49846 0.00000 0.00000 0.00000 0.49846 0.00000 0.00000 0.49846 0.00000 0.00000 0.00000 -0.99692 0.00000 0.00000 -0.99692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.425 0.000 0.000 508.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986451E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794550E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794550E-03 :DEN : DENSITY INTEGRALS = -12243.040958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87447 -1.09935 -0.77511 v5,v5c,v5x -1.87447 -1.09935 -0.77511 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517437 -3.3517437 -3.3466788 -3.3466788 -3.3437515 :EIG00006: -3.3426548 -2.0038347 -2.0036953 -2.0036187 -2.0036187 :EIG00011: -2.0036044 -2.0036044 -2.0029528 -2.0028867 -2.0025640 :EIG00016: -2.0024798 -1.4591885 -0.3991017 -0.3561879 -0.3561879 :EIG00021: -0.3073351 -0.1707869 0.2060500 0.3168114 0.3314502 :EIG00026: 0.3314502 0.3793714 0.3923228 0.3923228 0.4762608 :EIG00031: 0.4850328 0.5275101 0.5407827 0.5407827 0.5721513 :EIG00036: 0.6226893 0.7287346 0.7391243 0.7391243 0.7964402 :EIG00041: 0.8582392 0.8920388 0.9173040 0.9656161 0.9656161 :EIG00046: 0.9800223 1.1267002 1.1267002 1.1381453 1.1576245 :EIG00051: 1.1854301 1.1858872 1.1883773 1.1883773 1.2399310 :EIG00056: 1.2399310 1.2903938 1.4066729 1.4066729 1.4821538 :EIG00061: 1.5310916 1.5606427 1.5680901 1.5759754 1.5759754 :EIG00066: 1.6393393 1.9015969 1.9039364 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322655 0.353549 2.00000000 :BAN00027: 27 0.339029 0.383220 2.00000000 :BAN00028: 28 0.354928 0.417102 2.00000000 :BAN00029: 29 0.390202 0.440706 2.00000000 :BAN00030: 30 0.427750 0.482213 2.00000000 :BAN00031: 31 0.436451 0.508856 2.00000000 :BAN00032: 32 0.448717 0.527674 2.00000000 :BAN00033: 33 0.478049 0.554104 1.93648604 :BAN00034: 34 0.488057 0.554358 1.88040836 :BAN00035: 35 0.513994 0.614382 0.11917858 :BAN00036: 36 0.519227 0.643920 0.06392702 :BAN00037: 37 0.589380 0.728735 0.00000000 :BAN00038: 38 0.597651 0.739124 0.00000000 :BAN00039: 39 0.705138 0.849429 0.00000000 :BAN00040: 40 0.772621 0.899283 0.00000000 :BAN00041: 41 0.858239 0.952925 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557175 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2247 0.0264 2.1213 4.3016 0.0000 1.3028 1.2876 1.1795 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1538 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.056177 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793620 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576710.0190 0.0105 0.5285 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.972889 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582290840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324768036 Ry :2S 001: 2S -431.307536787 Ry :2PP001: 2P* -406.200169522 Ry :2P 001: 2P -378.142248787 Ry :3S 001: 3S -90.231950945 Ry :3PP001: 3P* -79.699096348 Ry :3P 001: 3P -74.275668292 Ry :3DD001: 3D* -55.806269186 Ry :3D 001: 3D -54.650262246 Ry :4S 001: 4S -16.877173691 Ry :4PP001: 4P* -13.049073934 Ry :4P 001: 4P -11.918910310 Ry :4DD001: 4D* -5.669143670 Ry :4D 001: 4D -5.477073848 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247728117 Ry :2S 002: 2S -59.169136664 Ry :2PP002: 2P* -50.871648610 Ry :2P 002: 2P -49.954200088 Ry :3S 002: 3S -5.840216104 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.438 0.000 0.000 -413.438 :1S 003: 1S -860.109742387 Ry :2S 003: 2S -108.241995088 Ry :2PP003: 2P* -96.598623386 Ry :2P 003: 2P -93.911328738 Ry :3S 003: 3S -12.997299320 Ry :3PP003: 3P* -9.086242648 Ry :3P 003: 3P -8.717160439 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569029 0.000000 485343.565426 485746.134455 :RTO002: 2 5.843685 0.000000 15302.877846 15308.721531 :RTO003: 3 41.037979 0.000000 36570.224975 36611.262953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2205666 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0594871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7928137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598291 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926823 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001194 :DIS : CHARGE DISTANCE ( 0.0002715 for atom 2 spin 1) 0.0001618 :BIG check (qbig,qrms,qtot) 0.905D-04 0.133D-03 0.162D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11220 DISTAN 0.0000455 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000591 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9211 Expected 0.2372 Next 0.0999 All 0.9086 :INFO : Bounds 0.832D-01 0.200D+00 0.100D+01 0.832D-01 :DIRM : MEMORY 8/8 RESCALE 2.978 RED 0.921 PRED 0.237 NEXT 0.100 :INFO : DMIXM and Projections 0.832D-01 0.999D-01 :DIRP : |BROYD|= 0.262D-03 |PRATT|= 0.591D-04 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.409D-03 |PRATT|= 0.232D-03 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689796 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926838 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.987 0.000 0.000 94.987 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.987 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.987000000 partial forces ------- BFA.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17994E+00 :EFG001: EFG = -8.60985 *10**21 V / m**2 V20 TOT/SRF= -7.45635 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30493 0.00000 0.00000 4.30493 0.00000 0.00000 0.00000 4.30493 0.00000 0.00000 4.30493 0.00000 0.00000 0.00000 -8.60985 0.00000 0.00000 -8.60985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52408E+00 :EFG002: EFG = 1.00501 *10**21 V / m**2 V20 TOT/SRF= 0.87036 -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 -0.50250 0.00000 0.00000 -0.50250 0.00000 0.00000 0.00000 -0.50250 0.00000 0.00000 -0.50250 0.00000 0.00000 0.00000 1.00501 0.00000 0.00000 1.00501 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99493 *10**21 V / m**2 V20 TOT/SRF= -0.86163 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49746 0.00000 0.00000 0.49746 0.00000 0.00000 0.00000 0.49746 0.00000 0.00000 0.49746 0.00000 0.00000 0.00000 -0.99493 0.00000 0.00000 -0.99493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.450 0.000 0.000 508.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986467E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986467E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732450E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794831E-03 :DEN : DENSITY INTEGRALS = -12243.042410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517475 -3.3517475 -3.3466826 -3.3466826 -3.3437581 :EIG00006: -3.3426614 -2.0038156 -2.0036762 -2.0036000 -2.0036000 :EIG00011: -2.0035857 -2.0035857 -2.0029337 -2.0028676 -2.0025455 :EIG00016: -2.0024613 -1.4591874 -0.3990995 -0.3561862 -0.3561862 :EIG00021: -0.3073297 -0.1707813 0.2060532 0.3168121 0.3314502 :EIG00026: 0.3314502 0.3793690 0.3923255 0.3923255 0.4762585 :EIG00031: 0.4850290 0.5275071 0.5407807 0.5407807 0.5721481 :EIG00036: 0.6226931 0.7287388 0.7391268 0.7391268 0.7964447 :EIG00041: 0.8582418 0.8920398 0.9173056 0.9656186 0.9656186 :EIG00046: 0.9800255 1.1267023 1.1267023 1.1381480 1.1576266 :EIG00051: 1.1854311 1.1858893 1.1883790 1.1883790 1.2399350 :EIG00056: 1.2399350 1.2903980 1.4066754 1.4066754 1.4821572 :EIG00061: 1.5310948 1.5606473 1.5680932 1.5759779 1.5759779 :EIG00066: 1.6393417 1.9016007 1.9039392 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322656 0.353553 2.00000000 :BAN00027: 27 0.339029 0.383222 2.00000000 :BAN00028: 28 0.354929 0.417100 2.00000000 :BAN00029: 29 0.390204 0.440704 2.00000000 :BAN00030: 30 0.427749 0.482210 2.00000000 :BAN00031: 31 0.436449 0.508858 2.00000000 :BAN00032: 32 0.448717 0.527671 2.00000000 :BAN00033: 33 0.478045 0.554104 1.93649234 :BAN00034: 34 0.488054 0.554356 1.88041276 :BAN00035: 35 0.513990 0.614383 0.11917362 :BAN00036: 36 0.519227 0.643922 0.06392128 :BAN00037: 37 0.589376 0.728739 0.00000000 :BAN00038: 38 0.597648 0.739127 0.00000000 :BAN00039: 39 0.705140 0.849431 0.00000000 :BAN00040: 40 0.772624 0.899286 0.00000000 :BAN00041: 41 0.858242 0.952928 0.00000000 Energy to separate low and high energystates: 0.14556 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071387 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557247 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2248 0.0264 2.1213 4.3016 0.0000 1.3029 1.2876 1.1795 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1539 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.055154 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793590 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576710.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.972829 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581941258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324766013 Ry :2S 001: 2S -431.307534877 Ry :2PP001: 2P* -406.200167620 Ry :2P 001: 2P -378.142246885 Ry :3S 001: 3S -90.231949013 Ry :3PP001: 3P* -79.699094413 Ry :3P 001: 3P -74.275666366 Ry :3DD001: 3D* -55.806267254 Ry :3D 001: 3D -54.650260316 Ry :4S 001: 4S -16.877172450 Ry :4PP001: 4P* -13.049072743 Ry :4P 001: 4P -11.918909176 Ry :4DD001: 4D* -5.669142658 Ry :4D 001: 4D -5.477072851 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247723217 Ry :2S 002: 2S -59.169135508 Ry :2PP002: 2P* -50.871646910 Ry :2P 002: 2P -49.954198436 Ry :3S 002: 3S -5.840220880 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.455 0.000 0.000 -413.455 :1S 003: 1S -860.109705820 Ry :2S 003: 2S -108.241962310 Ry :2PP003: 2P* -96.598589806 Ry :2P 003: 2P -93.911295266 Ry :3S 003: 3S -12.997279642 Ry :3PP003: 3P* -9.086223103 Ry :3P 003: 3P -8.717141151 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569091 0.000000 485343.565303 485746.134393 :RTO002: 2 5.843721 0.000000 15302.877770 15308.721491 :RTO003: 3 41.037815 0.000000 36570.224972 36611.262787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2204971 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595546 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689796 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926838 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000940 :DIS : CHARGE DISTANCE ( 0.0002045 for atom 2 spin 1) 0.0001242 :BIG check (qbig,qrms,qtot) 0.682D-04 0.101D-03 0.124D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11252 DISTAN 0.0000293 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000450 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.294D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.7043 Expected 0.0999 Next 0.1299 All 0.7533 :INFO : Bounds 0.110D+00 0.200D+00 0.770D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 2.944 RED 0.704 PRED 0.100 NEXT 0.130 :INFO : DMIXM and Projections 0.110D+00 0.130D+00 :DIRP : |BROYD|= 0.534D-04 |PRATT|= 0.500D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.892D-04 |PRATT|= 0.232D-03 ANGLE= 64.8 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260363 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598063 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.995 0.000 0.000 94.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.995000000 partial forces ------- BFA.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17994E+00 :EFG001: EFG = -8.60945 *10**21 V / m**2 V20 TOT/SRF= -7.45600 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30472 0.00000 0.00000 4.30472 0.00000 0.00000 0.00000 4.30472 0.00000 0.00000 4.30472 0.00000 0.00000 0.00000 -8.60945 0.00000 0.00000 -8.60945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52408E+00 :EFG002: EFG = 1.00505 *10**21 V / m**2 V20 TOT/SRF= 0.87040 -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 -0.50252 0.00000 0.00000 -0.50252 0.00000 0.00000 0.00000 -0.50252 0.00000 0.00000 -0.50252 0.00000 0.00000 0.00000 1.00505 0.00000 0.00000 1.00505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.99413 *10**21 V / m**2 V20 TOT/SRF= -0.86094 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49707 0.00000 0.00000 0.49707 0.00000 0.00000 0.00000 0.49707 0.00000 0.00000 0.49707 0.00000 0.00000 0.00000 -0.99413 0.00000 0.00000 -0.99413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.445 0.000 0.000 508.445 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986498E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732422E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732422E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794832E-03 :DEN : DENSITY INTEGRALS = -12243.042620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517513 -3.3517513 -3.3466864 -3.3466864 -3.3437615 :EIG00006: -3.3426648 -2.0038120 -2.0036726 -2.0035967 -2.0035967 :EIG00011: -2.0035824 -2.0035824 -2.0029301 -2.0028640 -2.0025423 :EIG00016: -2.0024580 -1.4591865 -0.3990986 -0.3561852 -0.3561852 :EIG00021: -0.3073291 -0.1707804 0.2060530 0.3168104 0.3314487 :EIG00026: 0.3314487 0.3793657 0.3923250 0.3923250 0.4762565 :EIG00031: 0.4850264 0.5275035 0.5407784 0.5407784 0.5721443 :EIG00036: 0.6226940 0.7287388 0.7391264 0.7391264 0.7964452 :EIG00041: 0.8582421 0.8920392 0.9173045 0.9656188 0.9656188 :EIG00046: 0.9800265 1.1267034 1.1267034 1.1381481 1.1576278 :EIG00051: 1.1854316 1.1858904 1.1883800 1.1883800 1.2399352 :EIG00056: 1.2399352 1.2903984 1.4066756 1.4066756 1.4821573 :EIG00061: 1.5310951 1.5606480 1.5680927 1.5759781 1.5759781 :EIG00066: 1.6393421 1.9016012 1.9039390 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322654 0.353553 2.00000000 :BAN00027: 27 0.339028 0.383222 2.00000000 :BAN00028: 28 0.354928 0.417098 2.00000000 :BAN00029: 29 0.390204 0.440701 2.00000000 :BAN00030: 30 0.427747 0.482207 2.00000000 :BAN00031: 31 0.436446 0.508858 2.00000000 :BAN00032: 32 0.448715 0.527667 2.00000000 :BAN00033: 33 0.478042 0.554102 1.93649437 :BAN00034: 34 0.488051 0.554354 1.88041336 :BAN00035: 35 0.513987 0.614382 0.11917225 :BAN00036: 36 0.519225 0.643921 0.06392002 :BAN00037: 37 0.589373 0.728739 0.00000000 :BAN00038: 38 0.597645 0.739126 0.00000000 :BAN00039: 39 0.705139 0.849431 0.00000000 :BAN00040: 40 0.772625 0.899286 0.00000000 :BAN00041: 41 0.858242 0.952928 0.00000000 Energy to separate low and high energystates: 0.14556 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03164 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557249 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2248 0.0264 2.1213 4.3016 0.0000 1.3029 1.2876 1.1796 2.4548 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1539 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.055226 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793579 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576710.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.972821 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.581947951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324762680 Ry :2S 001: 2S -431.307531936 Ry :2PP001: 2P* -406.200164612 Ry :2P 001: 2P -378.142243902 Ry :3S 001: 3S -90.231946586 Ry :3PP001: 3P* -79.699091960 Ry :3P 001: 3P -74.275663941 Ry :3DD001: 3D* -55.806264764 Ry :3D 001: 3D -54.650257835 Ry :4S 001: 4S -16.877170667 Ry :4PP001: 4P* -13.049070990 Ry :4P 001: 4P -11.918907461 Ry :4DD001: 4D* -5.669141036 Ry :4D 001: 4D -5.477071242 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247724194 Ry :2S 002: 2S -59.169137914 Ry :2PP002: 2P* -50.871649124 Ry :2P 002: 2P -49.954200667 Ry :3S 002: 3S -5.840224631 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.446 0.000 0.000 -413.446 :1S 003: 1S -860.109700248 Ry :2S 003: 2S -108.241957237 Ry :2PP003: 2P* -96.598584637 Ry :2P 003: 2P -93.911290110 Ry :3S 003: 3S -12.997276071 Ry :3PP003: 3P* -9.086219551 Ry :3P 003: 3P -8.717137630 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568985 0.000000 485343.565141 485746.134126 :RTO002: 2 5.843736 0.000000 15302.877746 15308.721482 :RTO003: 3 41.037765 0.000000 36570.224993 36611.262758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2204644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260363 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598063 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001762 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000819 :DIS : CHARGE DISTANCE ( 0.0001762 for atom 2 spin 1) 0.0001075 :BIG check (qbig,qrms,qtot) 0.587D-04 0.871D-04 0.108D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11256 DISTAN 0.0000255 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000388 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.291D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.8668 Expected 0.1299 Next 0.0730 All 0.8635 :INFO : Bounds 0.128D+00 0.200D+00 0.137D+01 0.128D+00 :DIRM : MEMORY 8/8 RESCALE 2.911 RED 0.867 PRED 0.130 NEXT 0.073 :INFO : DMIXM and Projections 0.128D+00 0.730D-01 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.498D-04 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.406D-03 |PRATT|= 0.232D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597839 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927006 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.999 0.000 0.000 94.999 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.999 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.999000000 partial forces ------- BFA.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60680 *10**21 V / m**2 V20 TOT/SRF= -7.45371 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30340 0.00000 0.00000 4.30340 0.00000 0.00000 0.00000 4.30340 0.00000 0.00000 4.30340 0.00000 0.00000 0.00000 -8.60680 0.00000 0.00000 -8.60680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00443 *10**21 V / m**2 V20 TOT/SRF= 0.86986 -0.02640 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50222 0.00000 0.00000 -0.50222 0.00000 0.00000 0.00000 -0.50222 0.00000 0.00000 -0.50222 0.00000 0.00000 0.00000 1.00443 0.00000 0.00000 1.00443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98973 *10**21 V / m**2 V20 TOT/SRF= -0.85713 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49487 0.00000 0.00000 0.49487 0.00000 0.00000 0.00000 0.49487 0.00000 0.00000 0.49487 0.00000 0.00000 0.00000 -0.98973 0.00000 0.00000 -0.98973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.346 0.000 0.000 508.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986698E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794734E-03 :DEN : DENSITY INTEGRALS = -12243.042583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517708 -3.3517708 -3.3467060 -3.3467060 -3.3437769 :EIG00006: -3.3426802 -2.0038065 -2.0036671 -2.0035926 -2.0035926 :EIG00011: -2.0035784 -2.0035784 -2.0029246 -2.0028585 -2.0025386 :EIG00016: -2.0024544 -1.4591825 -0.3990954 -0.3561811 -0.3561811 :EIG00021: -0.3073288 -0.1707786 0.2060500 0.3168007 0.3314408 :EIG00026: 0.3314408 0.3793484 0.3923214 0.3923214 0.4762467 :EIG00031: 0.4850142 0.5274850 0.5407670 0.5407670 0.5721248 :EIG00036: 0.6226973 0.7287365 0.7391229 0.7391229 0.7964457 :EIG00041: 0.8582422 0.8920356 0.9172977 0.9656189 0.9656189 :EIG00046: 0.9800302 1.1267073 1.1267073 1.1381478 1.1576331 :EIG00051: 1.1854337 1.1858952 1.1883840 1.1883840 1.2399345 :EIG00056: 1.2399345 1.2903981 1.4066753 1.4066753 1.4821560 :EIG00061: 1.5310949 1.5606502 1.5680886 1.5759782 1.5759782 :EIG00066: 1.6393427 1.9016020 1.9039366 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322647 0.353553 2.00000000 :BAN00027: 27 0.339021 0.383218 2.00000000 :BAN00028: 28 0.354921 0.417086 2.00000000 :BAN00029: 29 0.390199 0.440684 2.00000000 :BAN00030: 30 0.427736 0.482194 2.00000000 :BAN00031: 31 0.436434 0.508853 2.00000000 :BAN00032: 32 0.448705 0.527649 2.00000000 :BAN00033: 33 0.478029 0.554095 1.93650213 :BAN00034: 34 0.488039 0.554343 1.88041482 :BAN00035: 35 0.513973 0.614377 0.11916711 :BAN00036: 36 0.519214 0.643917 0.06391594 :BAN00037: 37 0.589358 0.728736 0.00000000 :BAN00038: 38 0.597631 0.739123 0.00000000 :BAN00039: 39 0.705134 0.849429 0.00000000 :BAN00040: 40 0.772627 0.899286 0.00000000 :BAN00041: 41 0.858242 0.952929 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557228 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2250 0.0264 2.1213 4.3016 0.0000 1.3029 1.2876 1.1796 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1540 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.056170 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793532 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.972879 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582265101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324747383 Ry :2S 001: 2S -431.307518677 Ry :2PP001: 2P* -406.200151022 Ry :2P 001: 2P -378.142230433 Ry :3S 001: 3S -90.231935698 Ry :3PP001: 3P* -79.699080955 Ry :3P 001: 3P -74.275653054 Ry :3DD001: 3D* -55.806253597 Ry :3D 001: 3D -54.650246708 Ry :4S 001: 4S -16.877162460 Ry :4PP001: 4P* -13.049062915 Ry :4P 001: 4P -11.918899545 Ry :4DD001: 4D* -5.669133547 Ry :4D 001: 4D -5.477063811 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247730380 Ry :2S 002: 2S -59.169150832 Ry :2PP002: 2P* -50.871661156 Ry :2P 002: 2P -49.954212777 Ry :3S 002: 3S -5.840243069 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.345 0.000 0.000 -413.345 :1S 003: 1S -860.109700553 Ry :2S 003: 2S -108.241956655 Ry :2PP003: 2P* -96.598584291 Ry :2P 003: 2P -93.911289734 Ry :3S 003: 3S -12.997271566 Ry :3PP003: 3P* -9.086215029 Ry :3P 003: 3P -8.717133042 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568440 0.000000 485343.564400 485746.132840 :RTO002: 2 5.843797 0.000000 15302.877633 15308.721430 :RTO003: 3 41.037597 0.000000 36570.225343 36611.262940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2203153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597839 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927006 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000123 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000235 :DIS : CHARGE DISTANCE ( 0.0000507 for atom 2 spin 1) 0.0000321 :BIG check (qbig,qrms,qtot) 0.169D-04 0.253D-04 0.321D-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 17.11272 DISTAN 0.0000094 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000112 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.285D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.3322 Expected 0.0730 Next 0.1704 All 0.2932 :INFO : Bounds 0.256D+00 0.200D+00 0.587D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.850 RED 0.332 PRED 0.073 NEXT 0.170 :INFO : DMIXM and Projections 0.200D+00 0.170D+00 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.282D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.259D-04 |PRATT|= 0.106D-03 ANGLE= 85.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689686 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927001 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951449 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 95.001 0.000 0.000 95.001 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 95.001 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 95.001000000 partial forces ------- BFA.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60671 *10**21 V / m**2 V20 TOT/SRF= -7.45363 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30336 0.00000 0.00000 4.30336 0.00000 0.00000 0.00000 4.30336 0.00000 0.00000 4.30336 0.00000 0.00000 0.00000 -8.60671 0.00000 0.00000 -8.60671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00441 *10**21 V / m**2 V20 TOT/SRF= 0.86984 -0.02640 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50220 0.00000 0.00000 -0.50220 0.00000 0.00000 0.00000 -0.50220 0.00000 0.00000 -0.50220 0.00000 0.00000 0.00000 1.00441 0.00000 0.00000 1.00441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98940 *10**21 V / m**2 V20 TOT/SRF= -0.85684 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49470 0.00000 0.00000 0.49470 0.00000 0.00000 0.00000 0.49470 0.00000 0.00000 0.49470 0.00000 0.00000 0.00000 -0.98940 0.00000 0.00000 -0.98940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.319 0.000 0.000 508.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986716E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732081E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794730E-03 :DEN : DENSITY INTEGRALS = -12243.042441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517699 -3.3517699 -3.3467051 -3.3467051 -3.3437760 :EIG00006: -3.3426793 -2.0038073 -2.0036679 -2.0035936 -2.0035936 :EIG00011: -2.0035793 -2.0035793 -2.0029254 -2.0028593 -2.0025396 :EIG00016: -2.0024554 -1.4591835 -0.3990961 -0.3561820 -0.3561820 :EIG00021: -0.3073288 -0.1707787 0.2060499 0.3168010 0.3314413 :EIG00026: 0.3314413 0.3793492 0.3923216 0.3923216 0.4762471 :EIG00031: 0.4850148 0.5274858 0.5407675 0.5407675 0.5721257 :EIG00036: 0.6226968 0.7287365 0.7391231 0.7391231 0.7964456 :EIG00041: 0.8582418 0.8920357 0.9172980 0.9656186 0.9656186 :EIG00046: 0.9800296 1.1267063 1.1267063 1.1381479 1.1576320 :EIG00051: 1.1854328 1.1858940 1.1883830 1.1883830 1.2399344 :EIG00056: 1.2399344 1.2903977 1.4066748 1.4066748 1.4821559 :EIG00061: 1.5310945 1.5606498 1.5680888 1.5759776 1.5759776 :EIG00066: 1.6393421 1.9016019 1.9039365 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322648 0.353553 2.00000000 :BAN00027: 27 0.339021 0.383218 2.00000000 :BAN00028: 28 0.354922 0.417086 2.00000000 :BAN00029: 29 0.390200 0.440685 2.00000000 :BAN00030: 30 0.427736 0.482195 2.00000000 :BAN00031: 31 0.436435 0.508853 2.00000000 :BAN00032: 32 0.448706 0.527650 2.00000000 :BAN00033: 33 0.478029 0.554095 1.93650159 :BAN00034: 34 0.488039 0.554344 1.88041469 :BAN00035: 35 0.513974 0.614377 0.11916746 :BAN00036: 36 0.519214 0.643917 0.06391627 :BAN00037: 37 0.589359 0.728736 0.00000000 :BAN00038: 38 0.597631 0.739123 0.00000000 :BAN00039: 39 0.705134 0.849429 0.00000000 :BAN00040: 40 0.772626 0.899286 0.00000000 :BAN00041: 41 0.858242 0.952929 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.557226 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2250 0.0264 2.1213 4.3016 0.0000 1.3029 1.2876 1.1796 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1540 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.056180 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793534 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.972907 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582269633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324751075 Ry :2S 001: 2S -431.307522089 Ry :2PP001: 2P* -406.200154503 Ry :2P 001: 2P -378.142233891 Ry :3S 001: 3S -90.231938456 Ry :3PP001: 3P* -79.699083745 Ry :3P 001: 3P -74.275655811 Ry :3DD001: 3D* -55.806256445 Ry :3D 001: 3D -54.650249544 Ry :4S 001: 4S -16.877164408 Ry :4PP001: 4P* -13.049064831 Ry :4P 001: 4P -11.918901420 Ry :4DD001: 4D* -5.669135338 Ry :4D 001: 4D -5.477065589 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247728971 Ry :2S 002: 2S -59.169149457 Ry :2PP002: 2P* -50.871659770 Ry :2P 002: 2P -49.954211392 Ry :3S 002: 3S -5.840242147 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.326 0.000 0.000 -413.326 :1S 003: 1S -860.109702301 Ry :2S 003: 2S -108.241958285 Ry :2PP003: 2P* -96.598585952 Ry :2P 003: 2P -93.911291392 Ry :3S 003: 3S -12.997272533 Ry :3PP003: 3P* -9.086215985 Ry :3P 003: 3P -8.717133983 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568550 0.000000 485343.564571 485746.133120 :RTO002: 2 5.843795 0.000000 15302.877621 15308.721416 :RTO003: 3 41.037604 0.000000 36570.225347 36611.262951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2203235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689661 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597115 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927272 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689686 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927001 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000570 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0000570 for atom 2 spin 1) 0.0000348 :BIG check (qbig,qrms,qtot) 0.190D-04 0.280D-04 0.348D-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 17.11273 DISTAN 0.0000088 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000126 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.281D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 1.0347 Expected 0.1704 Next 0.0764 All 1.1130 :INFO : Bounds 0.180D+00 0.200D+00 0.131D+01 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 2.814 RED 1.035 PRED 0.170 NEXT 0.076 :INFO : DMIXM and Projections 0.180D+00 0.764D-01 :DIRP : |BROYD|= 0.539D-04 |PRATT|= 0.234D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.784D-04 |PRATT|= 0.106D-03 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689633 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.993 0.000 0.000 94.993 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.993 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.993000000 partial forces ------- BFA.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60625 *10**21 V / m**2 V20 TOT/SRF= -7.45323 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30312 0.00000 0.00000 4.30312 0.00000 0.00000 0.00000 4.30312 0.00000 0.00000 4.30312 0.00000 0.00000 0.00000 -8.60625 0.00000 0.00000 -8.60625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00422 *10**21 V / m**2 V20 TOT/SRF= 0.86968 -0.02640 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50211 0.00000 0.00000 -0.50211 0.00000 0.00000 0.00000 -0.50211 0.00000 0.00000 -0.50211 0.00000 0.00000 0.00000 1.00422 0.00000 0.00000 1.00422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98823 *10**21 V / m**2 V20 TOT/SRF= -0.85584 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49412 0.00000 0.00000 0.49412 0.00000 0.00000 0.00000 0.49412 0.00000 0.00000 0.49412 0.00000 0.00000 0.00000 -0.98823 0.00000 0.00000 -0.98823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.263 0.000 0.000 508.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986778E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731971E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794685E-03 :DEN : DENSITY INTEGRALS = -12243.042153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517729 -3.3517729 -3.3467081 -3.3467081 -3.3437787 :EIG00006: -3.3426820 -2.0038067 -2.0036672 -2.0035932 -2.0035932 :EIG00011: -2.0035789 -2.0035789 -2.0029248 -2.0028587 -2.0025393 :EIG00016: -2.0024551 -1.4591846 -0.3990968 -0.3561827 -0.3561827 :EIG00021: -0.3073290 -0.1707788 0.2060491 0.3167994 0.3314399 :EIG00026: 0.3314399 0.3793466 0.3923209 0.3923209 0.4762453 :EIG00031: 0.4850127 0.5274830 0.5407656 0.5407656 0.5721228 :EIG00036: 0.6226966 0.7287358 0.7391222 0.7391222 0.7964452 :EIG00041: 0.8582412 0.8920347 0.9172967 0.9656180 0.9656180 :EIG00046: 0.9800293 1.1267050 1.1267050 1.1381475 1.1576307 :EIG00051: 1.1854314 1.1858925 1.1883815 1.1883815 1.2399340 :EIG00056: 1.2399340 1.2903971 1.4066737 1.4066737 1.4821553 :EIG00061: 1.5310935 1.5606494 1.5680880 1.5759764 1.5759764 :EIG00066: 1.6393409 1.9016015 1.9039357 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322646 0.353553 2.00000000 :BAN00027: 27 0.339020 0.383217 2.00000000 :BAN00028: 28 0.354920 0.417084 2.00000000 :BAN00029: 29 0.390199 0.440683 2.00000000 :BAN00030: 30 0.427734 0.482193 2.00000000 :BAN00031: 31 0.436433 0.508852 2.00000000 :BAN00032: 32 0.448704 0.527647 2.00000000 :BAN00033: 33 0.478027 0.554094 1.93650274 :BAN00034: 34 0.488037 0.554342 1.88041512 :BAN00035: 35 0.513972 0.614376 0.11916665 :BAN00036: 36 0.519212 0.643916 0.06391549 :BAN00037: 37 0.589356 0.728736 0.00000000 :BAN00038: 38 0.597629 0.739122 0.00000000 :BAN00039: 39 0.705133 0.849428 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.557214 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2250 0.0264 2.1213 4.3016 0.0000 1.3029 1.2876 1.1796 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1540 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.056239 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793527 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.972937 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582340445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324756810 Ry :2S 001: 2S -431.307527445 Ry :2PP001: 2P* -406.200159971 Ry :2P 001: 2P -378.142239323 Ry :3S 001: 3S -90.231942668 Ry :3PP001: 3P* -79.699088011 Ry :3P 001: 3P -74.275660019 Ry :3DD001: 3D* -55.806260819 Ry :3D 001: 3D -54.650253898 Ry :4S 001: 4S -16.877167160 Ry :4PP001: 4P* -13.049067529 Ry :4P 001: 4P -11.918904042 Ry :4DD001: 4D* -5.669137820 Ry :4D 001: 4D -5.477068048 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247731160 Ry :2S 002: 2S -59.169152059 Ry :2PP002: 2P* -50.871662321 Ry :2P 002: 2P -49.954213948 Ry :3S 002: 3S -5.840245083 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.279 0.000 0.000 -413.279 :1S 003: 1S -860.109701438 Ry :2S 003: 2S -108.241957774 Ry :2PP003: 2P* -96.598585398 Ry :2P 003: 2P -93.911290843 Ry :3S 003: 3S -12.997272051 Ry :3PP003: 3P* -9.086215499 Ry :3P 003: 3P -8.717133494 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568660 0.000000 485343.564861 485746.133521 :RTO002: 2 5.843803 0.000000 15302.877611 15308.721414 :RTO003: 3 41.037580 0.000000 36570.225295 36611.262876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2203021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597299 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689633 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0000395 for atom 2 spin 1) 0.0000238 :BIG check (qbig,qrms,qtot) 0.132D-04 0.193D-04 0.238D-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 17.11278 DISTAN 0.0000059 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0000087 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.6769 Expected 0.0764 Next 0.1331 All 0.6889 :INFO : Bounds 0.261D+00 0.200D+00 0.751D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.116 RED 0.677 PRED 0.076 NEXT 0.133 :INFO : DMIXM and Projections 0.200D+00 0.133D+00 :DIRP : |BROYD|= 0.776D-04 |PRATT|= 0.191D-04 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.818D-04 ANGLE= 63.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597736 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951450 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.984 0.000 0.000 94.984 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.984 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.984000000 partial forces ------- BFA.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60560 *10**21 V / m**2 V20 TOT/SRF= -7.45267 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30280 0.00000 0.00000 4.30280 0.00000 0.00000 0.00000 4.30280 0.00000 0.00000 4.30280 0.00000 0.00000 0.00000 -8.60560 0.00000 0.00000 -8.60560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00397 *10**21 V / m**2 V20 TOT/SRF= 0.86947 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50199 0.00000 0.00000 -0.50199 0.00000 0.00000 0.00000 -0.50199 0.00000 0.00000 -0.50199 0.00000 0.00000 0.00000 1.00397 0.00000 0.00000 1.00397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98679 *10**21 V / m**2 V20 TOT/SRF= -0.85459 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49340 0.00000 0.00000 0.49340 0.00000 0.00000 0.00000 0.49340 0.00000 0.00000 0.49340 0.00000 0.00000 0.00000 -0.98679 0.00000 0.00000 -0.98679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.219 0.000 0.000 508.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986854E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731848E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794635E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794635E-03 :DEN : DENSITY INTEGRALS = -12243.041999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517790 -3.3517790 -3.3467142 -3.3467142 -3.3437841 :EIG00006: -3.3426874 -2.0038047 -2.0036653 -2.0035917 -2.0035917 :EIG00011: -2.0035774 -2.0035774 -2.0029228 -2.0028567 -2.0025379 :EIG00016: -2.0024537 -1.4591842 -0.3990964 -0.3561821 -0.3561821 :EIG00021: -0.3073291 -0.1707786 0.2060480 0.3167963 0.3314371 :EIG00026: 0.3314371 0.3793413 0.3923195 0.3923195 0.4762419 :EIG00031: 0.4850085 0.5274773 0.5407617 0.5407617 0.5721168 :EIG00036: 0.6226974 0.7287348 0.7391209 0.7391209 0.7964450 :EIG00041: 0.8582409 0.8920332 0.9172943 0.9656177 0.9656177 :EIG00046: 0.9800301 1.1267054 1.1267054 1.1381472 1.1576312 :EIG00051: 1.1854310 1.1858928 1.1883816 1.1883816 1.2399335 :EIG00056: 1.2399335 1.2903968 1.4066730 1.4066730 1.4821547 :EIG00061: 1.5310929 1.5606494 1.5680865 1.5759757 1.5759757 :EIG00066: 1.6393403 1.9016012 1.9039347 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440678 2.00000000 :BAN00030: 30 0.427731 0.482189 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554092 1.93650537 :BAN00034: 34 0.488033 0.554338 1.88041591 :BAN00035: 35 0.513967 0.614374 0.11916485 :BAN00036: 36 0.519209 0.643915 0.06391387 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597624 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2962 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3389 0.1994 0.4033 0.0229 0.4523 :VZZ001: EFG INSIDE SPHERE 1 = -8.557203 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3793 6.4230 6.2250 0.0264 2.1213 4.3016 0.0000 1.3029 1.2876 1.1796 2.4549 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3611 0.3546 6.1541 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.056387 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793513 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3470 1.5601 0.3383 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.972954 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.582448612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5044295791 = 25.4373728674 sum_i Sigma_oo(i)*n(i)/2= 78.785739548 *n/2= 78.7466844476 :EORB -0.623600018342 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324756733 Ry :2S 001: 2S -431.307527551 Ry :2PP001: 2P* -406.200160075 Ry :2P 001: 2P -378.142239431 Ry :3S 001: 3S -90.231942626 Ry :3PP001: 3P* -79.699087976 Ry :3P 001: 3P -74.275659976 Ry :3DD001: 3D* -55.806260808 Ry :3D 001: 3D -54.650253885 Ry :4S 001: 4S -16.877166874 Ry :4PP001: 4P* -13.049067237 Ry :4P 001: 4P -11.918903739 Ry :4DD001: 4D* -5.669137521 Ry :4D 001: 4D -5.477067747 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247735227 Ry :2S 002: 2S -59.169157310 Ry :2PP002: 2P* -50.871667422 Ry :2P 002: 2P -49.954219062 Ry :3S 002: 3S -5.840251055 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.237 0.000 0.000 -413.237 :1S 003: 1S -860.109699298 Ry :2S 003: 2S -108.241955984 Ry :2PP003: 2P* -96.598583567 Ry :2P 003: 2P -93.911289018 Ry :3S 003: 3S -12.997270345 Ry :3PP003: 3P* -9.086213793 Ry :3P 003: 3P -8.717131788 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568600 0.000000 485343.564875 485746.133475 :RTO002: 2 5.843821 0.000000 15302.877594 15308.721416 :RTO003: 3 41.037532 0.000000 36570.225271 36611.262804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2202550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689579 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597712 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597736 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0000029 for atom 1 spin 1) 0.0000016 :BIG check (qbig,qrms,qtot) 0.969D-06 0.127D-05 0.159D-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 17.11284 DISTAN 0.0000019 :CHARG: CLM CHARGE TOTAL 6.83120 DISTAN 0.0000007 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.2391 Expected 0.1331 Next 0.8163 All 0.1070 :INFO : Bounds 0.400D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.051 RED 0.239 PRED 0.133 NEXT 0.816 :INFO : DMIXM and Projections 0.123D+00 0.816D+00 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.378D-05 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.161D-04 |PRATT|= 0.536D-05 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.951456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.982 0.000 0.000 94.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.982000000 partial forces ------- BFA.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60564 *10**21 V / m**2 V20 TOT/SRF= -7.45270 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30282 0.00000 0.00000 4.30282 0.00000 0.00000 0.00000 4.30282 0.00000 0.00000 4.30282 0.00000 0.00000 0.00000 -8.60564 0.00000 0.00000 -8.60564 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00395 *10**21 V / m**2 V20 TOT/SRF= 0.86945 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50198 0.00000 0.00000 -0.50198 0.00000 0.00000 0.00000 -0.50198 0.00000 0.00000 -0.50198 0.00000 0.00000 0.00000 1.00395 0.00000 0.00000 1.00395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98669 *10**21 V / m**2 V20 TOT/SRF= -0.85450 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49335 0.00000 0.00000 0.49335 0.00000 0.00000 0.00000 0.49335 0.00000 0.00000 0.49335 0.00000 0.00000 0.00000 -0.98669 0.00000 0.00000 -0.98669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.214 0.000 0.000 508.214 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986865E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986865E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794634E-03 :DEN : DENSITY INTEGRALS = -12243.042004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517792 -3.3517792 -3.3467144 -3.3467144 -3.3437843 :EIG00006: -3.3426877 -2.0038047 -2.0036652 -2.0035916 -2.0035916 :EIG00011: -2.0035774 -2.0035774 -2.0029228 -2.0028567 -2.0025379 :EIG00016: -2.0024537 -1.4591842 -0.3990964 -0.3561820 -0.3561820 :EIG00021: -0.3073292 -0.1707787 0.2060480 0.3167961 0.3314370 :EIG00026: 0.3314370 0.3793411 0.3923194 0.3923194 0.4762417 :EIG00031: 0.4850083 0.5274771 0.5407615 0.5407615 0.5721166 :EIG00036: 0.6226974 0.7287348 0.7391208 0.7391208 0.7964449 :EIG00041: 0.8582409 0.8920332 0.9172941 0.9656177 0.9656177 :EIG00046: 0.9800302 1.1267054 1.1267054 1.1381472 1.1576313 :EIG00051: 1.1854310 1.1858929 1.1883817 1.1883817 1.2399335 :EIG00056: 1.2399335 1.2903968 1.4066729 1.4066729 1.4821546 :EIG00061: 1.5310928 1.5606494 1.5680864 1.5759757 1.5759757 :EIG00066: 1.6393403 1.9016010 1.9039346 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440677 2.00000000 :BAN00030: 30 0.427730 0.482188 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650553 :BAN00034: 34 0.488033 0.554338 1.88041606 :BAN00035: 35 0.513967 0.614374 0.11916471 :BAN00036: 36 0.519208 0.643914 0.06391370 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597624 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575706 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134750 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972760 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584521173 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324756314 Ry :2S 001: 2S -431.307527200 Ry :2PP001: 2P* -406.200159712 Ry :2P 001: 2P -378.142239072 Ry :3S 001: 3S -90.231942368 Ry :3PP001: 3P* -79.699087713 Ry :3P 001: 3P -74.275659719 Ry :3DD001: 3D* -55.806260539 Ry :3D 001: 3D -54.650253616 Ry :4S 001: 4S -16.877166735 Ry :4PP001: 4P* -13.049067102 Ry :4P 001: 4P -11.918903610 Ry :4DD001: 4D* -5.669137404 Ry :4D 001: 4D -5.477067632 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247735370 Ry :2S 002: 2S -59.169157465 Ry :2PP002: 2P* -50.871667575 Ry :2P 002: 2P -49.954219216 Ry :3S 002: 3S -5.840251268 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.232 0.000 0.000 -413.232 :1S 003: 1S -860.109699107 Ry :2S 003: 2S -108.241955866 Ry :2PP003: 2P* -96.598583437 Ry :2P 003: 2P -93.911288890 Ry :3S 003: 3S -12.997270312 Ry :3PP003: 3P* -9.086213760 Ry :3P 003: 3P -8.717131757 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565295 0.000000 485343.564847 485746.130142 :RTO002: 2 5.841828 0.000000 15302.877593 15308.719421 :RTO003: 3 41.035955 0.000000 36570.225249 36611.261203 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191961 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921436 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008488 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005195 :DIS : CHARGE DISTANCE ( 0.0008488 for atom 2 spin 1) 0.0005883 :BIG check (qbig,qrms,qtot) 0.283D-03 0.450D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11286 DISTAN 0.0001426 :CHARG: CLM CHARGE TOTAL 6.83120 DISTAN 0.0003052 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 321.9787 Expected 0.8163 Next 0.0061 All 321.2799 :INFO : Bounds 0.613D-01 0.200D+00 0.165D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.080 RED 321.979 PRED 0.816 NEXT 0.006 :INFO : DMIXM and Projections 0.613D-01 0.607D-02 :DIRP : |BROYD|= 0.401D-04 |PRATT|= 0.141D-03 ANGLE= 102.7 DEGREES :DIRB : |BROYD|= 0.598D-04 |PRATT|= 0.865D-03 ANGLE= 96.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597735 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.982 0.000 0.000 94.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.982000000 partial forces ------- BFA.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60578 *10**21 V / m**2 V20 TOT/SRF= -7.45282 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30289 0.00000 0.00000 4.30289 0.00000 0.00000 0.00000 4.30289 0.00000 0.00000 4.30289 0.00000 0.00000 0.00000 -8.60578 0.00000 0.00000 -8.60578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00421 *10**21 V / m**2 V20 TOT/SRF= 0.86967 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50211 0.00000 0.00000 -0.50211 0.00000 0.00000 0.00000 -0.50211 0.00000 0.00000 -0.50211 0.00000 0.00000 0.00000 1.00421 0.00000 0.00000 1.00421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98717 *10**21 V / m**2 V20 TOT/SRF= -0.85491 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49358 0.00000 0.00000 0.49358 0.00000 0.00000 0.00000 0.49358 0.00000 0.00000 0.49358 0.00000 0.00000 0.00000 -0.98717 0.00000 0.00000 -0.98717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.251 0.000 0.000 508.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986822E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731933E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794685E-03 :DEN : DENSITY INTEGRALS = -12243.042256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517784 -3.3517784 -3.3467136 -3.3467136 -3.3437836 :EIG00006: -3.3426869 -2.0038037 -2.0036643 -2.0035906 -2.0035906 :EIG00011: -2.0035763 -2.0035763 -2.0029218 -2.0028557 -2.0025368 :EIG00016: -2.0024526 -1.4591833 -0.3990956 -0.3561813 -0.3561813 :EIG00021: -0.3073286 -0.1707780 0.2060486 0.3167969 0.3314376 :EIG00026: 0.3314376 0.3793419 0.3923200 0.3923200 0.4762424 :EIG00031: 0.4850090 0.5274779 0.5407623 0.5407623 0.5721174 :EIG00036: 0.6226979 0.7287355 0.7391214 0.7391214 0.7964456 :EIG00041: 0.8582415 0.8920338 0.9172949 0.9656183 0.9656183 :EIG00046: 0.9800307 1.1267065 1.1267065 1.1381476 1.1576324 :EIG00051: 1.1854321 1.1858941 1.1883829 1.1883829 1.2399341 :EIG00056: 1.2399341 1.2903975 1.4066739 1.4066739 1.4821553 :EIG00061: 1.5310938 1.5606502 1.5680870 1.5759767 1.5759767 :EIG00066: 1.6393413 1.9016018 1.9039353 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353553 2.00000000 :BAN00027: 27 0.339018 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417081 2.00000000 :BAN00029: 29 0.390198 0.440678 2.00000000 :BAN00030: 30 0.427731 0.482189 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448702 0.527642 2.00000000 :BAN00033: 33 0.478023 0.554092 1.93650546 :BAN00034: 34 0.488034 0.554339 1.88041604 :BAN00035: 35 0.513968 0.614374 0.11916475 :BAN00036: 36 0.519209 0.643915 0.06391375 :BAN00037: 37 0.589352 0.728735 0.00000000 :BAN00038: 38 0.597625 0.739121 0.00000000 :BAN00039: 39 0.705132 0.849427 0.00000000 :BAN00040: 40 0.772627 0.899286 0.00000000 :BAN00041: 41 0.858242 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575723 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134727 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972733 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584465779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324752394 Ry :2S 001: 2S -431.307523535 Ry :2PP001: 2P* -406.200155977 Ry :2P 001: 2P -378.142235360 Ry :3S 001: 3S -90.231939400 Ry :3PP001: 3P* -79.699084712 Ry :3P 001: 3P -74.275656753 Ry :3DD001: 3D* -55.806257473 Ry :3D 001: 3D -54.650250563 Ry :4S 001: 4S -16.877164700 Ry :4PP001: 4P* -13.049065108 Ry :4P 001: 4P -11.918901668 Ry :4DD001: 4D* -5.669135564 Ry :4D 001: 4D -5.477065809 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247733815 Ry :2S 002: 2S -59.169156300 Ry :2PP002: 2P* -50.871666354 Ry :2P 002: 2P -49.954217999 Ry :3S 002: 3S -5.840250511 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.263 0.000 0.000 -413.263 :1S 003: 1S -860.109698008 Ry :2S 003: 2S -108.241954548 Ry :2PP003: 2P* -96.598582142 Ry :2P 003: 2P -93.911287591 Ry :3S 003: 3S -12.997269240 Ry :3PP003: 3P* -9.086212697 Ry :3P 003: 3P -8.717130702 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565205 0.000000 485343.564657 485746.129862 :RTO002: 2 5.841828 0.000000 15302.877591 15308.719419 :RTO003: 3 41.035951 0.000000 36570.225349 36611.261300 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687109 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921439 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597735 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005187 :DIS : CHARGE DISTANCE ( 0.0008480 for atom 2 spin 1) 0.0005881 :BIG check (qbig,qrms,qtot) 0.283D-03 0.449D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11284 DISTAN 0.0001431 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0003052 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 1.0018 Expected 0.0061 Next 0.0029 All 1.0002 :INFO : Bounds 0.612D-01 0.200D+00 0.342D+02 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 3.133 RED 1.002 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.612D-01 0.292D-02 :DIRP : |BROYD|= 0.522D-04 |PRATT|= 0.144D-03 ANGLE= 76.7 DEGREES :DIRB : |BROYD|= 0.758D-04 |PRATT|= 0.865D-03 ANGLE= 82.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.988 0.000 0.000 94.988 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.988 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.988000000 partial forces ------- BFA.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60562 *10**21 V / m**2 V20 TOT/SRF= -7.45268 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30281 0.00000 0.00000 4.30281 0.00000 0.00000 0.00000 4.30281 0.00000 0.00000 4.30281 0.00000 0.00000 0.00000 -8.60562 0.00000 0.00000 -8.60562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00391 *10**21 V / m**2 V20 TOT/SRF= 0.86941 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50196 0.00000 0.00000 -0.50196 0.00000 0.00000 0.00000 -0.50196 0.00000 0.00000 -0.50196 0.00000 0.00000 0.00000 1.00391 0.00000 0.00000 1.00391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98657 *10**21 V / m**2 V20 TOT/SRF= -0.85439 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49328 0.00000 0.00000 0.49328 0.00000 0.00000 0.00000 0.49328 0.00000 0.00000 0.49328 0.00000 0.00000 0.00000 -0.98657 0.00000 0.00000 -0.98657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.205 0.000 0.000 508.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986877E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986877E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731819E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731819E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794625E-03 :DEN : DENSITY INTEGRALS = -12243.042009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517790 -3.3517790 -3.3467142 -3.3467142 -3.3437843 :EIG00006: -3.3426876 -2.0038045 -2.0036650 -2.0035915 -2.0035915 :EIG00011: -2.0035772 -2.0035772 -2.0029226 -2.0028565 -2.0025377 :EIG00016: -2.0024535 -1.4591844 -0.3990966 -0.3561822 -0.3561822 :EIG00021: -0.3073293 -0.1707787 0.2060479 0.3167961 0.3314370 :EIG00026: 0.3314370 0.3793412 0.3923193 0.3923193 0.4762417 :EIG00031: 0.4850083 0.5274772 0.5407616 0.5407616 0.5721168 :EIG00036: 0.6226973 0.7287347 0.7391207 0.7391207 0.7964448 :EIG00041: 0.8582408 0.8920331 0.9172941 0.9656176 0.9656176 :EIG00046: 0.9800301 1.1267052 1.1267052 1.1381471 1.1576310 :EIG00051: 1.1854308 1.1858926 1.1883814 1.1883814 1.2399334 :EIG00056: 1.2399334 1.2903966 1.4066727 1.4066727 1.4821546 :EIG00061: 1.5310926 1.5606493 1.5680863 1.5759755 1.5759755 :EIG00066: 1.6393401 1.9016009 1.9039344 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322643 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440677 2.00000000 :BAN00030: 30 0.427730 0.482188 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650549 :BAN00034: 34 0.488033 0.554338 1.88041607 :BAN00035: 35 0.513967 0.614373 0.11916473 :BAN00036: 36 0.519208 0.643914 0.06391371 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597624 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575698 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134732 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972766 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584517740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324756889 Ry :2S 001: 2S -431.307527763 Ry :2PP001: 2P* -406.200160282 Ry :2P 001: 2P -378.142239640 Ry :3S 001: 3S -90.231942860 Ry :3PP001: 3P* -79.699088208 Ry :3P 001: 3P -74.275660210 Ry :3DD001: 3D* -55.806261041 Ry :3D 001: 3D -54.650254117 Ry :4S 001: 4S -16.877167126 Ry :4PP001: 4P* -13.049067488 Ry :4P 001: 4P -11.918903989 Ry :4DD001: 4D* -5.669137771 Ry :4D 001: 4D -5.477067998 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247735116 Ry :2S 002: 2S -59.169157198 Ry :2PP002: 2P* -50.871667308 Ry :2P 002: 2P -49.954218948 Ry :3S 002: 3S -5.840251137 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.225 0.000 0.000 -413.225 :1S 003: 1S -860.109698267 Ry :2S 003: 2S -108.241955224 Ry :2PP003: 2P* -96.598582759 Ry :2P 003: 2P -93.911288216 Ry :3S 003: 3S -12.997270094 Ry :3PP003: 3P* -9.086213545 Ry :3P 003: 3P -8.717131549 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565321 0.000000 485343.564866 485746.130186 :RTO002: 2 5.841829 0.000000 15302.877588 15308.719416 :RTO003: 3 41.035954 0.000000 36570.225209 36611.261162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005192 :DIS : CHARGE DISTANCE ( 0.0008481 for atom 2 spin 1) 0.0005877 :BIG check (qbig,qrms,qtot) 0.283D-03 0.449D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11287 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 6.83120 DISTAN 0.0003050 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.319D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.9974 Expected 0.0029 Next 0.0038 All 0.9993 :INFO : Bounds 0.613D-01 0.200D+00 0.261D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.195 RED 0.997 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.613D-01 0.384D-02 :DIRP : |BROYD|= 0.172D-04 |PRATT|= 0.146D-03 ANGLE= 90.4 DEGREES :DIRB : |BROYD|= 0.258D-04 |PRATT|= 0.866D-03 ANGLE= 79.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689586 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.980 0.000 0.000 94.980 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.980 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.980000000 partial forces ------- BFA.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60552 *10**21 V / m**2 V20 TOT/SRF= -7.45260 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30276 0.00000 0.00000 4.30276 0.00000 0.00000 0.00000 4.30276 0.00000 0.00000 4.30276 0.00000 0.00000 0.00000 -8.60552 0.00000 0.00000 -8.60552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00382 *10**21 V / m**2 V20 TOT/SRF= 0.86934 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50191 0.00000 0.00000 -0.50191 0.00000 0.00000 0.00000 -0.50191 0.00000 0.00000 -0.50191 0.00000 0.00000 0.00000 1.00382 0.00000 0.00000 1.00382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98669 *10**21 V / m**2 V20 TOT/SRF= -0.85450 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49335 0.00000 0.00000 0.49335 0.00000 0.00000 0.00000 0.49335 0.00000 0.00000 0.49335 0.00000 0.00000 0.00000 -0.98669 0.00000 0.00000 -0.98669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.209 0.000 0.000 508.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986872E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794612E-03 :DEN : DENSITY INTEGRALS = -12243.041965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517792 -3.3517792 -3.3467144 -3.3467144 -3.3437841 :EIG00006: -3.3426874 -2.0038054 -2.0036660 -2.0035924 -2.0035924 :EIG00011: -2.0035781 -2.0035781 -2.0029235 -2.0028574 -2.0025387 :EIG00016: -2.0024544 -1.4591842 -0.3990965 -0.3561820 -0.3561820 :EIG00021: -0.3073295 -0.1707789 0.2060477 0.3167959 0.3314369 :EIG00026: 0.3314369 0.3793410 0.3923192 0.3923192 0.4762417 :EIG00031: 0.4850084 0.5274770 0.5407615 0.5407615 0.5721165 :EIG00036: 0.6226972 0.7287345 0.7391206 0.7391206 0.7964446 :EIG00041: 0.8582408 0.8920330 0.9172939 0.9656175 0.9656175 :EIG00046: 0.9800300 1.1267054 1.1267054 1.1381470 1.1576313 :EIG00051: 1.1854311 1.1858929 1.1883817 1.1883817 1.2399333 :EIG00056: 1.2399333 1.2903965 1.4066728 1.4066728 1.4821544 :EIG00061: 1.5310926 1.5606492 1.5680861 1.5759756 1.5759756 :EIG00066: 1.6393402 1.9016008 1.9039343 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322643 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383215 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440677 2.00000000 :BAN00030: 30 0.427730 0.482188 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650526 :BAN00034: 34 0.488033 0.554338 1.88041579 :BAN00035: 35 0.513967 0.614373 0.11916494 :BAN00036: 36 0.519208 0.643914 0.06391401 :BAN00037: 37 0.589351 0.728734 0.00000000 :BAN00038: 38 0.597624 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575695 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134834 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972768 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584540023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324755552 Ry :2S 001: 2S -431.307526551 Ry :2PP001: 2P* -406.200159039 Ry :2P 001: 2P -378.142238407 Ry :3S 001: 3S -90.231941908 Ry :3PP001: 3P* -79.699087244 Ry :3P 001: 3P -74.275659258 Ry :3DD001: 3D* -55.806260055 Ry :3D 001: 3D -54.650253136 Ry :4S 001: 4S -16.877166448 Ry :4PP001: 4P* -13.049066820 Ry :4P 001: 4P -11.918903336 Ry :4DD001: 4D* -5.669137149 Ry :4D 001: 4D -5.477067381 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247735266 Ry :2S 002: 2S -59.169157422 Ry :2PP002: 2P* -50.871667525 Ry :2P 002: 2P -49.954219166 Ry :3S 002: 3S -5.840251211 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.228 0.000 0.000 -413.228 :1S 003: 1S -860.109700690 Ry :2S 003: 2S -108.241957276 Ry :2PP003: 2P* -96.598584885 Ry :2P 003: 2P -93.911290332 Ry :3S 003: 3S -12.997271106 Ry :3PP003: 3P* -9.086214549 Ry :3P 003: 3P -8.717132534 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565274 0.000000 485343.564803 485746.130078 :RTO002: 2 5.841828 0.000000 15302.877589 15308.719416 :RTO003: 3 41.035959 0.000000 36570.225248 36611.261207 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921444 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689586 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005194 :DIS : CHARGE DISTANCE ( 0.0008469 for atom 2 spin 1) 0.0005876 :BIG check (qbig,qrms,qtot) 0.282D-03 0.449D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11284 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0003049 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.323D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.9997 Expected 0.0038 Next 0.0049 All 0.9995 :INFO : Bounds 0.613D-01 0.200D+00 0.205D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.234 RED 1.000 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.613D-01 0.488D-02 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.148D-03 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.469D-04 |PRATT|= 0.866D-03 ANGLE= 108.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260891 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597735 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.981 0.000 0.000 94.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.981000000 partial forces ------- BFA.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60603 *10**21 V / m**2 V20 TOT/SRF= -7.45304 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30301 0.00000 0.00000 4.30301 0.00000 0.00000 0.00000 4.30301 0.00000 0.00000 4.30301 0.00000 0.00000 0.00000 -8.60603 0.00000 0.00000 -8.60603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00410 *10**21 V / m**2 V20 TOT/SRF= 0.86958 -0.02640 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50205 0.00000 0.00000 -0.50205 0.00000 0.00000 0.00000 -0.50205 0.00000 0.00000 -0.50205 0.00000 0.00000 0.00000 1.00410 0.00000 0.00000 1.00410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98694 *10**21 V / m**2 V20 TOT/SRF= -0.85472 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49347 0.00000 0.00000 0.49347 0.00000 0.00000 0.00000 0.49347 0.00000 0.00000 0.49347 0.00000 0.00000 0.00000 -0.98694 0.00000 0.00000 -0.98694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.224 0.000 0.000 508.224 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986838E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986838E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731912E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731912E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794668E-03 :DEN : DENSITY INTEGRALS = -12243.041872 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517786 -3.3517786 -3.3467138 -3.3467138 -3.3437843 :EIG00006: -3.3426876 -2.0038051 -2.0036657 -2.0035920 -2.0035920 :EIG00011: -2.0035777 -2.0035777 -2.0029232 -2.0028571 -2.0025382 :EIG00016: -2.0024540 -1.4591846 -0.3990966 -0.3561823 -0.3561823 :EIG00021: -0.3073290 -0.1707786 0.2060484 0.3167966 0.3314372 :EIG00026: 0.3314372 0.3793418 0.3923196 0.3923196 0.4762420 :EIG00031: 0.4850085 0.5274777 0.5407619 0.5407619 0.5721173 :EIG00036: 0.6226976 0.7287351 0.7391209 0.7391209 0.7964451 :EIG00041: 0.8582411 0.8920334 0.9172945 0.9656179 0.9656179 :EIG00046: 0.9800302 1.1267050 1.1267050 1.1381473 1.1576307 :EIG00051: 1.1854306 1.1858923 1.1883811 1.1883811 1.2399337 :EIG00056: 1.2399337 1.2903971 1.4066729 1.4066729 1.4821549 :EIG00061: 1.5310929 1.5606494 1.5680867 1.5759757 1.5759757 :EIG00066: 1.6393402 1.9016011 1.9039349 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353553 2.00000000 :BAN00027: 27 0.339018 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440678 2.00000000 :BAN00030: 30 0.427731 0.482189 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527642 2.00000000 :BAN00033: 33 0.478023 0.554092 1.93650557 :BAN00034: 34 0.488033 0.554338 1.88041638 :BAN00035: 35 0.513967 0.614374 0.11916460 :BAN00036: 36 0.519209 0.643915 0.06391345 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597625 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575720 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134596 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972745 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584516416 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324760197 Ry :2S 001: 2S -431.307530576 Ry :2PP001: 2P* -406.200163189 Ry :2P 001: 2P -378.142242514 Ry :3S 001: 3S -90.231944907 Ry :3PP001: 3P* -79.699090292 Ry :3P 001: 3P -74.275662256 Ry :3DD001: 3D* -55.806263185 Ry :3D 001: 3D -54.650256248 Ry :4S 001: 4S -16.877168345 Ry :4PP001: 4P* -13.049068676 Ry :4P 001: 4P -11.918905135 Ry :4DD001: 4D* -5.669138819 Ry :4D 001: 4D -5.477069031 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247736868 Ry :2S 002: 2S -59.169158083 Ry :2PP002: 2P* -50.871668313 Ry :2P 002: 2P -49.954219943 Ry :3S 002: 3S -5.840250893 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.242 0.000 0.000 -413.242 :1S 003: 1S -860.109699435 Ry :2S 003: 2S -108.241956219 Ry :2PP003: 2P* -96.598583784 Ry :2P 003: 2P -93.911289237 Ry :3S 003: 3S -12.997270702 Ry :3PP003: 3P* -9.086214147 Ry :3P 003: 3P -8.717132143 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565377 0.000000 485343.565072 485746.130449 :RTO002: 2 5.841825 0.000000 15302.877621 15308.719446 :RTO003: 3 41.035967 0.000000 36570.225249 36611.261216 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191962 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687124 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260891 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597735 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005167 :DIS : CHARGE DISTANCE ( 0.0008471 for atom 2 spin 1) 0.0005864 :BIG check (qbig,qrms,qtot) 0.282D-03 0.448D-03 0.586D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11286 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 6.83120 DISTAN 0.0003051 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 1.0005 Expected 0.0049 Next 0.0027 All 1.0008 :INFO : Bounds 0.613D-01 0.200D+00 0.373D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 1.001 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.613D-01 0.268D-02 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.150D-03 ANGLE= 85.5 DEGREES :DIRB : |BROYD|= 0.442D-04 |PRATT|= 0.866D-03 ANGLE= 72.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689577 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.982 0.000 0.000 94.982 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.982 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.982000000 partial forces ------- BFA.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60554 *10**21 V / m**2 V20 TOT/SRF= -7.45261 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30277 0.00000 0.00000 4.30277 0.00000 0.00000 0.00000 4.30277 0.00000 0.00000 4.30277 0.00000 0.00000 0.00000 -8.60554 0.00000 0.00000 -8.60554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00392 *10**21 V / m**2 V20 TOT/SRF= 0.86942 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50196 0.00000 0.00000 -0.50196 0.00000 0.00000 0.00000 -0.50196 0.00000 0.00000 -0.50196 0.00000 0.00000 0.00000 1.00392 0.00000 0.00000 1.00392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98662 *10**21 V / m**2 V20 TOT/SRF= -0.85444 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49331 0.00000 0.00000 0.49331 0.00000 0.00000 0.00000 0.49331 0.00000 0.00000 0.49331 0.00000 0.00000 0.00000 -0.98662 0.00000 0.00000 -0.98662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.206 0.000 0.000 508.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986877E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986877E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794618E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794618E-03 :DEN : DENSITY INTEGRALS = -12243.042008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517791 -3.3517791 -3.3467143 -3.3467143 -3.3437844 :EIG00006: -3.3426877 -2.0038046 -2.0036651 -2.0035915 -2.0035915 :EIG00011: -2.0035772 -2.0035772 -2.0029226 -2.0028565 -2.0025378 :EIG00016: -2.0024535 -1.4591844 -0.3990966 -0.3561822 -0.3561822 :EIG00021: -0.3073293 -0.1707788 0.2060478 0.3167961 0.3314369 :EIG00026: 0.3314369 0.3793411 0.3923193 0.3923193 0.4762416 :EIG00031: 0.4850083 0.5274772 0.5407615 0.5407615 0.5721167 :EIG00036: 0.6226972 0.7287346 0.7391207 0.7391207 0.7964447 :EIG00041: 0.8582407 0.8920330 0.9172941 0.9656175 0.9656175 :EIG00046: 0.9800300 1.1267052 1.1267052 1.1381470 1.1576311 :EIG00051: 1.1854308 1.1858926 1.1883815 1.1883815 1.2399334 :EIG00056: 1.2399334 1.2903965 1.4066728 1.4066728 1.4821545 :EIG00061: 1.5310926 1.5606493 1.5680863 1.5759755 1.5759755 :EIG00066: 1.6393401 1.9016009 1.9039344 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322643 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440677 2.00000000 :BAN00030: 30 0.427730 0.482188 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650549 :BAN00034: 34 0.488033 0.554338 1.88041611 :BAN00035: 35 0.513967 0.614373 0.11916471 :BAN00036: 36 0.519208 0.643914 0.06391368 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597624 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575692 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134719 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972766 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584521605 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324756515 Ry :2S 001: 2S -431.307527432 Ry :2PP001: 2P* -406.200159940 Ry :2P 001: 2P -378.142239302 Ry :3S 001: 3S -90.231942615 Ry :3PP001: 3P* -79.699087960 Ry :3P 001: 3P -74.275659965 Ry :3DD001: 3D* -55.806260785 Ry :3D 001: 3D -54.650253863 Ry :4S 001: 4S -16.877166966 Ry :4PP001: 4P* -13.049067332 Ry :4P 001: 4P -11.918903838 Ry :4DD001: 4D* -5.669137630 Ry :4D 001: 4D -5.477067858 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247735194 Ry :2S 002: 2S -59.169157368 Ry :2PP002: 2P* -50.871667468 Ry :2P 002: 2P -49.954219109 Ry :3S 002: 3S -5.840251228 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.226 0.000 0.000 -413.226 :1S 003: 1S -860.109698511 Ry :2S 003: 2S -108.241955401 Ry :2PP003: 2P* -96.598582948 Ry :2P 003: 2P -93.911288403 Ry :3S 003: 3S -12.997270159 Ry :3PP003: 3P* -9.086213609 Ry :3P 003: 3P -8.717131611 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565305 0.000000 485343.564845 485746.130150 :RTO002: 2 5.841828 0.000000 15302.877588 15308.719416 :RTO003: 3 41.035953 0.000000 36570.225217 36611.261170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921437 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689577 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005196 :DIS : CHARGE DISTANCE ( 0.0008478 for atom 2 spin 1) 0.0005878 :BIG check (qbig,qrms,qtot) 0.283D-03 0.449D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11286 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 6.83120 DISTAN 0.0003049 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9996 Expected 0.0027 Next 0.0022 All 0.9994 :INFO : Bounds 0.613D-01 0.200D+00 0.454D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.364 RED 1.000 PRED 0.003 NEXT 0.002 :INFO : DMIXM and Projections 0.613D-01 0.220D-02 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.154D-03 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.293D-04 |PRATT|= 0.867D-03 ANGLE= 118.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597724 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963479 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.980 0.000 0.000 94.980 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.980 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.980000000 partial forces ------- BFA.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60569 *10**21 V / m**2 V20 TOT/SRF= -7.45275 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30285 0.00000 0.00000 4.30285 0.00000 0.00000 0.00000 4.30285 0.00000 0.00000 4.30285 0.00000 0.00000 0.00000 -8.60569 0.00000 0.00000 -8.60569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00388 *10**21 V / m**2 V20 TOT/SRF= 0.86939 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50194 0.00000 0.00000 -0.50194 0.00000 0.00000 0.00000 -0.50194 0.00000 0.00000 -0.50194 0.00000 0.00000 0.00000 1.00388 0.00000 0.00000 1.00388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98643 *10**21 V / m**2 V20 TOT/SRF= -0.85428 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49322 0.00000 0.00000 0.49322 0.00000 0.00000 0.00000 0.49322 0.00000 0.00000 0.49322 0.00000 0.00000 0.00000 -0.98643 0.00000 0.00000 -0.98643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.204 0.000 0.000 508.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986873E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986873E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794642E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794642E-03 :DEN : DENSITY INTEGRALS = -12243.041989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517792 -3.3517792 -3.3467144 -3.3467144 -3.3437841 :EIG00006: -3.3426874 -2.0038047 -2.0036652 -2.0035917 -2.0035917 :EIG00011: -2.0035774 -2.0035774 -2.0029228 -2.0028567 -2.0025380 :EIG00016: -2.0024537 -1.4591843 -0.3990964 -0.3561820 -0.3561820 :EIG00021: -0.3073291 -0.1707786 0.2060480 0.3167961 0.3314371 :EIG00026: 0.3314371 0.3793410 0.3923195 0.3923195 0.4762419 :EIG00031: 0.4850085 0.5274770 0.5407616 0.5407616 0.5721166 :EIG00036: 0.6226976 0.7287348 0.7391209 0.7391209 0.7964449 :EIG00041: 0.8582410 0.8920332 0.9172941 0.9656177 0.9656177 :EIG00046: 0.9800303 1.1267053 1.1267053 1.1381473 1.1576312 :EIG00051: 1.1854309 1.1858927 1.1883815 1.1883815 1.2399336 :EIG00056: 1.2399336 1.2903968 1.4066728 1.4066728 1.4821547 :EIG00061: 1.5310928 1.5606495 1.5680865 1.5759757 1.5759757 :EIG00066: 1.6393402 1.9016011 1.9039345 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440677 2.00000000 :BAN00030: 30 0.427730 0.482189 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650547 :BAN00034: 34 0.488033 0.554338 1.88041582 :BAN00035: 35 0.513967 0.614374 0.11916481 :BAN00036: 36 0.519208 0.643915 0.06391390 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597624 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575711 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134816 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792949 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972763 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999981 :SUM : SUM OF EIGENVALUES = -76.584529942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324757116 Ry :2S 001: 2S -431.307527948 Ry :2PP001: 2P* -406.200160478 Ry :2P 001: 2P -378.142239832 Ry :3S 001: 3S -90.231942941 Ry :3PP001: 3P* -79.699088294 Ry :3P 001: 3P -74.275660291 Ry :3DD001: 3D* -55.806261136 Ry :3D 001: 3D -54.650254211 Ry :4S 001: 4S -16.877167116 Ry :4PP001: 4P* -13.049067476 Ry :4P 001: 4P -11.918903974 Ry :4DD001: 4D* -5.669137749 Ry :4D 001: 4D -5.477067975 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247734787 Ry :2S 002: 2S -59.169156920 Ry :2PP002: 2P* -50.871667019 Ry :2P 002: 2P -49.954218660 Ry :3S 002: 3S -5.840251186 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.225 0.000 0.000 -413.225 :1S 003: 1S -860.109699235 Ry :2S 003: 2S -108.241956030 Ry :2PP003: 2P* -96.598583600 Ry :2P 003: 2P -93.911289053 Ry :3S 003: 3S -12.997270348 Ry :3PP003: 3P* -9.086213793 Ry :3P 003: 3P -8.717131786 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565324 0.000000 485343.564887 485746.130212 :RTO002: 2 5.841829 0.000000 15302.877585 15308.719414 :RTO003: 3 41.035953 0.000000 36570.225248 36611.261201 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2191924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609796 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99415 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597724 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005202 :DIS : CHARGE DISTANCE ( 0.0008454 for atom 2 spin 1) 0.0005869 :BIG check (qbig,qrms,qtot) 0.282D-03 0.449D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11288 DISTAN 0.0001425 :CHARG: CLM CHARGE TOTAL 6.83120 DISTAN 0.0003049 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 1.0002 Expected 0.0022 Next 0.0019 All 1.0001 :INFO : Bounds 0.613D-01 0.200D+00 0.534D+02 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 3.422 RED 1.000 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.613D-01 0.187D-02 :DIRP : |BROYD|= 0.297D-04 |PRATT|= 0.157D-03 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.450D-04 |PRATT|= 0.867D-03 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689586 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597745 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963489 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.979 0.000 0.000 94.979 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.979 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.979000000 partial forces ------- BFA.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60547 *10**21 V / m**2 V20 TOT/SRF= -7.45255 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30273 0.00000 0.00000 4.30273 0.00000 0.00000 0.00000 4.30273 0.00000 0.00000 4.30273 0.00000 0.00000 0.00000 -8.60547 0.00000 0.00000 -8.60547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00382 *10**21 V / m**2 V20 TOT/SRF= 0.86934 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50191 0.00000 0.00000 -0.50191 0.00000 0.00000 0.00000 -0.50191 0.00000 0.00000 -0.50191 0.00000 0.00000 0.00000 1.00382 0.00000 0.00000 1.00382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98668 *10**21 V / m**2 V20 TOT/SRF= -0.85449 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49334 0.00000 0.00000 0.49334 0.00000 0.00000 0.00000 0.49334 0.00000 0.00000 0.49334 0.00000 0.00000 0.00000 -0.98668 0.00000 0.00000 -0.98668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.204 0.000 0.000 508.204 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986879E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731784E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794603E-03 :DEN : DENSITY INTEGRALS = -12243.042043 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517785 -3.3517785 -3.3467137 -3.3467137 -3.3437835 :EIG00006: -3.3426868 -2.0038049 -2.0036655 -2.0035919 -2.0035919 :EIG00011: -2.0035776 -2.0035776 -2.0029230 -2.0028569 -2.0025381 :EIG00016: -2.0024539 -1.4591845 -0.3990967 -0.3561823 -0.3561823 :EIG00021: -0.3073295 -0.1707790 0.2060477 0.3167962 0.3314372 :EIG00026: 0.3314372 0.3793415 0.3923193 0.3923193 0.4762420 :EIG00031: 0.4850088 0.5274777 0.5407619 0.5407619 0.5721173 :EIG00036: 0.6226969 0.7287345 0.7391207 0.7391207 0.7964445 :EIG00041: 0.8582406 0.8920331 0.9172941 0.9656174 0.9656174 :EIG00046: 0.9800297 1.1267051 1.1267051 1.1381469 1.1576310 :EIG00051: 1.1854309 1.1858926 1.1883815 1.1883815 1.2399332 :EIG00056: 1.2399332 1.2903963 1.4066727 1.4066727 1.4821544 :EIG00061: 1.5310925 1.5606491 1.5680862 1.5759754 1.5759754 :EIG00066: 1.6393400 1.9016007 1.9039343 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440678 2.00000000 :BAN00030: 30 0.427731 0.482189 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527642 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650496 :BAN00034: 34 0.488033 0.554338 1.88041570 :BAN00035: 35 0.513967 0.614373 0.11916515 :BAN00036: 36 0.519209 0.643914 0.06391418 :BAN00037: 37 0.589352 0.728735 0.00000000 :BAN00038: 38 0.597625 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952927 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575690 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134808 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972773 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584515961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324755537 Ry :2S 001: 2S -431.307526588 Ry :2PP001: 2P* -406.200159066 Ry :2P 001: 2P -378.142238438 Ry :3S 001: 3S -90.231942033 Ry :3PP001: 3P* -79.699087365 Ry :3P 001: 3P -74.275659384 Ry :3DD001: 3D* -55.806260168 Ry :3D 001: 3D -54.650253251 Ry :4S 001: 4S -16.877166662 Ry :4PP001: 4P* -13.049067037 Ry :4P 001: 4P -11.918903556 Ry :4DD001: 4D* -5.669137377 Ry :4D 001: 4D -5.477067610 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247734123 Ry :2S 002: 2S -59.169156360 Ry :2PP002: 2P* -50.871666449 Ry :2P 002: 2P -49.954218091 Ry :3S 002: 3S -5.840250462 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.225 0.000 0.000 -413.225 :1S 003: 1S -860.109699091 Ry :2S 003: 2S -108.241955933 Ry :2PP003: 2P* -96.598583489 Ry :2P 003: 2P -93.911288944 Ry :3S 003: 3S -12.997270537 Ry :3PP003: 3P* -9.086213986 Ry :3P 003: 3P -8.717131986 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565295 0.000000 485343.564781 485746.130075 :RTO002: 2 5.841827 0.000000 15302.877579 15308.719405 :RTO003: 3 41.035956 0.000000 36570.225208 36611.261165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689586 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597745 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008430 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005181 :DIS : CHARGE DISTANCE ( 0.0008430 for atom 2 spin 1) 0.0005853 :BIG check (qbig,qrms,qtot) 0.281D-03 0.447D-03 0.585D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11284 DISTAN 0.0001422 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0003042 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.9978 Expected 0.0019 Next 0.0017 All 0.9977 :INFO : Bounds 0.614D-01 0.200D+00 0.598D+02 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 0.998 PRED 0.002 NEXT 0.002 :INFO : DMIXM and Projections 0.614D-01 0.167D-02 :DIRP : |BROYD|= 0.674D-05 |PRATT|= 0.160D-03 ANGLE= 103.2 DEGREES :DIRB : |BROYD|= 0.119D-04 |PRATT|= 0.868D-03 ANGLE= 130.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260823 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597739 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.979 0.000 0.000 94.979 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.979 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.979000000 partial forces ------- BFA.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17995E+00 :EFG001: EFG = -8.60554 *10**21 V / m**2 V20 TOT/SRF= -7.45262 -0.04354 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30277 0.00000 0.00000 4.30277 0.00000 0.00000 0.00000 4.30277 0.00000 0.00000 4.30277 0.00000 0.00000 0.00000 -8.60554 0.00000 0.00000 -8.60554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52407E+00 :EFG002: EFG = 1.00381 *10**21 V / m**2 V20 TOT/SRF= 0.86932 -0.02641 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50190 0.00000 0.00000 -0.50190 0.00000 0.00000 0.00000 -0.50190 0.00000 0.00000 -0.50190 0.00000 0.00000 0.00000 1.00381 0.00000 0.00000 1.00381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.98667 *10**21 V / m**2 V20 TOT/SRF= -0.85448 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49333 0.00000 0.00000 0.49333 0.00000 0.00000 0.00000 0.49333 0.00000 0.00000 0.49333 0.00000 0.00000 0.00000 -0.98667 0.00000 0.00000 -0.98667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 508.208 0.000 0.000 508.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986877E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986877E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794611E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794611E-03 :DEN : DENSITY INTEGRALS = -12243.042056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53608 -0.79204 -0.74404 v5,v5c,v5x -1.53608 -0.79204 -0.74404 :VZERY:v0,v0c,v0x -1.87448 -1.09936 -0.77512 v5,v5c,v5x -1.87448 -1.09936 -0.77512 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517788 -3.3517788 -3.3467140 -3.3467140 -3.3437837 :EIG00006: -3.3426870 -2.0038048 -2.0036654 -2.0035918 -2.0035918 :EIG00011: -2.0035775 -2.0035775 -2.0029229 -2.0028568 -2.0025380 :EIG00016: -2.0024538 -1.4591842 -0.3990965 -0.3561821 -0.3561821 :EIG00021: -0.3073294 -0.1707789 0.2060478 0.3167961 0.3314371 :EIG00026: 0.3314371 0.3793413 0.3923193 0.3923193 0.4762420 :EIG00031: 0.4850087 0.5274773 0.5407618 0.5407618 0.5721169 :EIG00036: 0.6226972 0.7287346 0.7391208 0.7391208 0.7964446 :EIG00041: 0.8582408 0.8920331 0.9172941 0.9656175 0.9656175 :EIG00046: 0.9800300 1.1267054 1.1267054 1.1381470 1.1576313 :EIG00051: 1.1854311 1.1858929 1.1883817 1.1883817 1.2399333 :EIG00056: 1.2399333 1.2903965 1.4066728 1.4066728 1.4821545 :EIG00061: 1.5310926 1.5606492 1.5680862 1.5759756 1.5759756 :EIG00066: 1.6393402 1.9016008 1.9039343 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322644 0.353552 2.00000000 :BAN00027: 27 0.339017 0.383216 2.00000000 :BAN00028: 28 0.354918 0.417080 2.00000000 :BAN00029: 29 0.390197 0.440678 2.00000000 :BAN00030: 30 0.427731 0.482189 2.00000000 :BAN00031: 31 0.436429 0.508851 2.00000000 :BAN00032: 32 0.448701 0.527641 2.00000000 :BAN00033: 33 0.478023 0.554091 1.93650513 :BAN00034: 34 0.488033 0.554338 1.88041567 :BAN00035: 35 0.513967 0.614374 0.11916506 :BAN00036: 36 0.519208 0.643914 0.06391414 :BAN00037: 37 0.589351 0.728735 0.00000000 :BAN00038: 38 0.597625 0.739121 0.00000000 :BAN00039: 39 0.705131 0.849427 0.00000000 :BAN00040: 40 0.772626 0.899285 0.00000000 :BAN00041: 41 0.858241 0.952928 0.00000000 Energy to separate low and high energystates: 0.14555 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03162 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60511 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2046 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4512 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1992 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575689 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2264 0.0264 2.1212 4.3017 0.0000 1.3041 1.2914 1.1786 2.4522 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1554 0.4539 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.134838 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576110.0190 0.0105 0.5283 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1147 -0.2256 0.0166 -0.3623 9.9607 -2.0031 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0704 0.3472 1.5595 0.3384 0.0584 0.4384 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.972773 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584517724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324755082 Ry :2S 001: 2S -431.307526151 Ry :2PP001: 2P* -406.200158625 Ry :2P 001: 2P -378.142237999 Ry :3S 001: 3S -90.231941636 Ry :3PP001: 3P* -79.699086966 Ry :3P 001: 3P -74.275658987 Ry :3DD001: 3D* -55.806259765 Ry :3D 001: 3D -54.650252848 Ry :4S 001: 4S -16.877166334 Ry :4PP001: 4P* -13.049066712 Ry :4P 001: 4P -11.918903235 Ry :4DD001: 4D* -5.669137064 Ry :4D 001: 4D -5.477067297 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247734456 Ry :2S 002: 2S -59.169156654 Ry :2PP002: 2P* -50.871666747 Ry :2P 002: 2P -49.954218389 Ry :3S 002: 3S -5.840250766 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 413.227 0.000 0.000 -413.227 :1S 003: 1S -860.109699006 Ry :2S 003: 2S -108.241955848 Ry :2PP003: 2P* -96.598583406 Ry :2P 003: 2P -93.911288860 Ry :3S 003: 3S -12.997270437 Ry :3PP003: 3P* -9.086213886 Ry :3P 003: 3P -8.717131885 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.565282 0.000000 485343.564768 485746.130050 :RTO002: 2 5.841828 0.000000 15302.877581 15308.719409 :RTO003: 3 41.035956 0.000000 36570.225212 36611.261168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0609815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7921448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260823 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597739 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005187 :DIS : CHARGE DISTANCE ( 0.0008455 for atom 2 spin 1) 0.0005865 :BIG check (qbig,qrms,qtot) 0.282D-03 0.448D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11285 DISTAN 0.0001424 :CHARG: CLM CHARGE TOTAL 6.83121 DISTAN 0.0003047 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 1.0013 Expected 0.0017 Next 0.2792 All 1.0015 :INFO : Bounds 0.613D-01 0.200D+00 0.358D+00 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 4.312 RED 1.001 PRED 0.002 NEXT 0.279 :INFO : DMIXM and Projections 0.613D-01 0.279D+00 :DIRP : |BROYD|= 0.717D-02 |PRATT|= 0.198D-03 ANGLE= 72.5 DEGREES :DIRB : |BROYD|= 0.126D-01 |PRATT|= 0.876D-03 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2243795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0602940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7928750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.981 0.000 0.000 94.981 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.981 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.981000000 partial forces ------- BFA.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17970E+00 :EFG001: EFG = -8.54694 *10**21 V / m**2 V20 TOT/SRF= -7.40187 -0.04369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.27347 0.00000 0.00000 4.27347 0.00000 0.00000 0.00000 4.27347 0.00000 0.00000 4.27347 0.00000 0.00000 0.00000 -8.54694 0.00000 0.00000 -8.54694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52415E+00 :EFG002: EFG = 1.02783 *10**21 V / m**2 V20 TOT/SRF= 0.89013 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51392 0.00000 0.00000 -0.51392 0.00000 0.00000 0.00000 -0.51392 0.00000 0.00000 -0.51392 0.00000 0.00000 0.00000 1.02783 0.00000 0.00000 1.02783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30078E+00 :EFG003: EFG = -1.00742 *10**21 V / m**2 V20 TOT/SRF= -0.87245 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.50371 0.00000 0.00000 0.50371 0.00000 0.00000 0.00000 0.50371 0.00000 0.00000 0.50371 0.00000 0.00000 0.00000 -1.00742 0.00000 0.00000 -1.00742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.130 0.000 0.000 505.130 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2989026E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2989026E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3714816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3714816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4788586E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4788586E-03 :DEN : DENSITY INTEGRALS = -12243.030478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79202 -0.79202 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09906 -1.09906 :VZERO:v0,v0c,v0x -1.53604 -0.79202 -0.74402 v5,v5c,v5x -1.53604 -0.79202 -0.74402 :VZERY:v0,v0c,v0x -1.87411 -1.09906 -0.77505 v5,v5c,v5x -1.87411 -1.09906 -0.77505 :VZERX:v0,v0c,v0x -0.73581 0.00000 -0.73581 v5,v5c,v5x -0.73581 0.00000 -0.73581 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515361 -3.3515361 -3.3464708 -3.3464708 -3.3437091 :EIG00006: -3.3426124 -2.0039060 -2.0037665 -2.0036849 -2.0036849 :EIG00011: -2.0036706 -2.0036706 -2.0030222 -2.0029562 -2.0026288 :EIG00016: -2.0025445 -1.4593986 -0.3992895 -0.3564139 -0.3564139 :EIG00021: -0.3073859 -0.1708653 0.2059678 0.3169003 0.3314745 :EIG00026: 0.3314745 0.3795595 0.3923068 0.3923068 0.4762459 :EIG00031: 0.4850697 0.5277380 0.5408317 0.5408317 0.5723629 :EIG00036: 0.6224473 0.7286733 0.7390564 0.7390564 0.7963401 :EIG00041: 0.8580783 0.8919703 0.9173500 0.9654857 0.9654857 :EIG00046: 0.9797785 1.1264761 1.1264761 1.1380226 1.1574022 :EIG00051: 1.1852760 1.1856744 1.1881912 1.1881912 1.2398491 :EIG00056: 1.2398491 1.2902295 1.4065732 1.4065732 1.4820728 :EIG00061: 1.5309774 1.5605185 1.5680714 1.5758267 1.5758267 :EIG00066: 1.6391892 1.9015141 1.9038788 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322671 0.353469 2.00000000 :BAN00027: 27 0.339051 0.383206 2.00000000 :BAN00028: 28 0.354938 0.417183 2.00000000 :BAN00029: 29 0.390196 0.440859 2.00000000 :BAN00030: 30 0.427822 0.482259 2.00000000 :BAN00031: 31 0.436536 0.508772 2.00000000 :BAN00032: 32 0.448746 0.527903 2.00000000 :BAN00033: 33 0.478116 0.554070 1.93641606 :BAN00034: 34 0.488110 0.554409 1.88052215 :BAN00035: 35 0.514079 0.614320 0.11918360 :BAN00036: 36 0.519320 0.643839 0.06387820 :BAN00037: 37 0.589500 0.728673 0.00000000 :BAN00038: 38 0.597760 0.739056 0.00000000 :BAN00039: 39 0.705118 0.849336 0.00000000 :BAN00040: 40 0.772409 0.899124 0.00000000 :BAN00041: 41 0.858078 0.952776 0.00000000 Energy to separate low and high energystates: 0.14553 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03171 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071589 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2050 0.0238 1.6599 3.2962 0.0000 0.0394 0.0464 0.0261 0.0932 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4515 4.7713 -0.3734 0.0054 -0.2419 0.0009 -0.2445 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3210 0.1848 0.3391 0.1996 0.4035 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.576640 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2247 0.0264 2.1213 4.3016 0.0000 1.3041 1.2904 1.1781 2.4520 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3089 0.0709 -0.2436 0.0062 -0.4632 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3546 6.1538 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.091136 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793385 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0191 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2257 0.0165 -0.3627 9.9607 -2.0032 0.0004 -1.5265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0702 0.3472 1.5600 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.985687 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584799823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.325025487 Ry :2S 001: 2S -431.307793456 Ry :2PP001: 2P* -406.200426539 Ry :2P 001: 2P -378.142505680 Ry :3S 001: 3S -90.232198075 Ry :3PP001: 3P* -79.699344047 Ry :3P 001: 3P -74.275915187 Ry :3DD001: 3D* -55.806518017 Ry :3D 001: 3D -54.650510843 Ry :4S 001: 4S -16.877391036 Ry :4PP001: 4P* -13.049290008 Ry :4P 001: 4P -11.919124735 Ry :4DD001: 4D* -5.669355263 Ry :4D 001: 4D -5.477285002 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247579659 Ry :2S 002: 2S -59.169031794 Ry :2PP002: 2P* -50.871539429 Ry :2P 002: 2P -49.954091250 Ry :3S 002: 3S -5.840064169 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.152 0.000 0.000 -411.152 :1S 003: 1S -860.109773870 Ry :2S 003: 2S -108.242029036 Ry :2PP003: 2P* -96.598656212 Ry :2P 003: 2P -93.911361716 Ry :3S 003: 3S -12.997364540 Ry :3PP003: 3P* -9.086308192 Ry :3P 003: 3P -8.717226616 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.556147 0.000000 485343.569853 485746.126000 :RTO002: 2 5.840415 0.000000 15302.876889 15308.717304 :RTO003: 3 41.034855 0.000000 36570.221136 36611.255991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2215535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691958 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0591303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2243795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0692826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0602940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7928750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009151 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002865 :DIS : CHARGE DISTANCE ( 0.0009151 for atom 2 spin 1) 0.0005085 :BIG check (qbig,qrms,qtot) 0.305D-03 0.431D-03 0.509D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.10636 DISTAN 0.0003395 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002052 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 1.7522 Expected 0.2792 Next 0.6912 All 0.8154 :INFO : Bounds 0.752D-01 0.200D+00 0.145D+00 0.752D-01 :DIRM : MEMORY 8/8 RESCALE 3.814 RED 1.752 PRED 0.279 NEXT 0.691 :INFO : DMIXM and Projections 0.752D-01 0.691D+00 :DIRP : |BROYD|= 0.287D-02 |PRATT|= 0.512D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.487D-02 |PRATT|= 0.871D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2251806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.978 0.000 0.000 93.978 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.978 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.978000000 partial forces ------- BFA.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17980E+00 :EFG001: EFG = -8.57543 *10**21 V / m**2 V20 TOT/SRF= -7.42654 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.28772 0.00000 0.00000 4.28772 0.00000 0.00000 0.00000 4.28772 0.00000 0.00000 4.28772 0.00000 0.00000 0.00000 -8.57543 0.00000 0.00000 -8.57543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52413E+00 :EFG002: EFG = 1.02123 *10**21 V / m**2 V20 TOT/SRF= 0.88441 -0.02613 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51062 0.00000 0.00000 -0.51062 0.00000 0.00000 0.00000 -0.51062 0.00000 0.00000 -0.51062 0.00000 0.00000 0.00000 1.02123 0.00000 0.00000 1.02123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30084E+00 :EFG003: EFG = -0.99907 *10**21 V / m**2 V20 TOT/SRF= -0.86522 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49954 0.00000 0.00000 0.49954 0.00000 0.00000 0.00000 0.49954 0.00000 0.00000 0.49954 0.00000 0.00000 0.00000 -0.99907 0.00000 0.00000 -0.99907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.250 0.000 0.000 506.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987879E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3722344E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4791811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4791811E-03 :DEN : DENSITY INTEGRALS = -12243.033805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79204 -0.79204 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09920 -1.09920 :VZERO:v0,v0c,v0x -1.53607 -0.79204 -0.74403 v5,v5c,v5x -1.53607 -0.79204 -0.74403 :VZERY:v0,v0c,v0x -1.87428 -1.09920 -0.77508 v5,v5c,v5x -1.87428 -1.09920 -0.77508 :VZERX:v0,v0c,v0x -0.73584 0.00000 -0.73584 v5,v5c,v5x -0.73584 0.00000 -0.73584 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516466 -3.3516466 -3.3465816 -3.3465816 -3.3437610 :EIG00006: -3.3426644 -2.0038744 -2.0037350 -2.0036562 -2.0036562 :EIG00011: -2.0036420 -2.0036420 -2.0029914 -2.0029253 -2.0026010 :EIG00016: -2.0025168 -1.4593072 -0.3992064 -0.3563156 -0.3563156 :EIG00021: -0.3073590 -0.1708278 0.2060037 0.3168599 0.3314548 :EIG00026: 0.3314548 0.3794687 0.3923118 0.3923118 0.4762353 :EIG00031: 0.4850330 0.5276261 0.5407960 0.5407960 0.5722554 :EIG00036: 0.6225529 0.7286993 0.7390772 0.7390772 0.7963880 :EIG00041: 0.8581474 0.8919963 0.9173296 0.9655453 0.9655453 :EIG00046: 0.9798847 1.1265732 1.1265732 1.1380757 1.1574998 :EIG00051: 1.1853434 1.1857675 1.1882739 1.1882739 1.2398871 :EIG00056: 1.2398871 1.2903001 1.4066200 1.4066200 1.4821116 :EIG00061: 1.5310311 1.5605769 1.5680802 1.5758917 1.5758917 :EIG00066: 1.6392552 1.9015551 1.9039086 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322656 0.353506 2.00000000 :BAN00027: 27 0.339034 0.383210 2.00000000 :BAN00028: 28 0.354928 0.417138 2.00000000 :BAN00029: 29 0.390196 0.440780 2.00000000 :BAN00030: 30 0.427782 0.482219 2.00000000 :BAN00031: 31 0.436490 0.508804 2.00000000 :BAN00032: 32 0.448722 0.527791 2.00000000 :BAN00033: 33 0.478068 0.554072 1.93646166 :BAN00034: 34 0.488068 0.554373 1.88049573 :BAN00035: 35 0.514023 0.614339 0.11916515 :BAN00036: 36 0.519272 0.643866 0.06387822 :BAN00037: 37 0.589430 0.728699 0.00000000 :BAN00038: 38 0.597696 0.739077 0.00000000 :BAN00039: 39 0.705119 0.849375 0.00000000 :BAN00040: 40 0.772501 0.899193 0.00000000 :BAN00041: 41 0.858147 0.952842 0.00000000 Energy to separate low and high energystates: 0.14554 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03166 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071381 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2419 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3389 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575356 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4229 6.2252 0.0264 2.1213 4.3016 0.0000 1.3041 1.2907 1.1782 2.4521 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4632 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3544 6.1543 0.4540 0.0202 0.3763 :VZZ002: EFG INSIDE SPHERE 2 = 1.103501 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5284 1.0479 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5598 0.3383 0.0584 0.4385 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.973612 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.585071260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324907165 Ry :2S 001: 2S -431.307676530 Ry :2PP001: 2P* -406.200309303 Ry :2P 001: 2P -378.142388559 Ry :3S 001: 3S -90.232086623 Ry :3PP001: 3P* -79.699232278 Ry :3P 001: 3P -74.275803847 Ry :3DD001: 3D* -55.806405654 Ry :3D 001: 3D -54.650398607 Ry :4S 001: 4S -16.877294739 Ry :4PP001: 4P* -13.049194369 Ry :4P 001: 4P -11.919029943 Ry :4DD001: 4D* -5.669261996 Ry :4D 001: 4D -5.477191966 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247686975 Ry :2S 002: 2S -59.169119754 Ry :2PP002: 2P* -50.871629586 Ry :2P 002: 2P -49.954181223 Ry :3S 002: 3S -5.840156500 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.944 0.000 0.000 -411.944 :1S 003: 1S -860.109759381 Ry :2S 003: 2S -108.242013115 Ry :2PP003: 2P* -96.598640782 Ry :2P 003: 2P -93.911346221 Ry :3S 003: 3S -12.997336327 Ry :3PP003: 3P* -9.086279819 Ry :3P 003: 3P -8.717197984 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569359 0.000000 485343.567429 485746.136788 :RTO002: 2 5.841006 0.000000 15302.877728 15308.718734 :RTO003: 3 41.036360 0.000000 36570.223185 36611.259545 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2207364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689874 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0597325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2251806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0691389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001605 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003524 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002735 :DIS : CHARGE DISTANCE ( 0.0003524 for atom 2 spin 1) 0.0002825 :BIG check (qbig,qrms,qtot) 0.117D-03 0.206D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.10933 DISTAN 0.0001983 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0001405 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 0.6364 Expected 0.6912 Next 0.8706 All 0.6551 :INFO : Bounds 0.115D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 3.520 RED 0.636 PRED 0.691 NEXT 0.871 :INFO : DMIXM and Projections 0.115D+00 0.871D+00 :DIRP : |BROYD|= 0.205D-02 |PRATT|= 0.421D-03 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.266D-02 |PRATT|= 0.848D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690323 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598913 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926508 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963229 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.306 0.000 0.000 94.306 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.306 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.306000000 partial forces ------- BFA.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17987E+00 :EFG001: EFG = -8.60160 *10**21 V / m**2 V20 TOT/SRF= -7.44920 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30080 0.00000 0.00000 4.30080 0.00000 0.00000 0.00000 4.30080 0.00000 0.00000 4.30080 0.00000 0.00000 0.00000 -8.60160 0.00000 0.00000 -8.60160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52416E+00 :EFG002: EFG = 1.02913 *10**21 V / m**2 V20 TOT/SRF= 0.89126 -0.02610 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51457 0.00000 0.00000 -0.51457 0.00000 0.00000 0.00000 -0.51457 0.00000 0.00000 -0.51457 0.00000 0.00000 0.00000 1.02913 0.00000 0.00000 1.02913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30088E+00 :EFG003: EFG = -0.99244 *10**21 V / m**2 V20 TOT/SRF= -0.85948 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49622 0.00000 0.00000 0.49622 0.00000 0.00000 0.00000 0.49622 0.00000 0.00000 0.49622 0.00000 0.00000 0.00000 -0.99244 0.00000 0.00000 -0.99244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.251 0.000 0.000 506.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986704E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986704E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3727010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3727010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4795721E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4795721E-03 :DEN : DENSITY INTEGRALS = -12243.030226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79208 -0.79208 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09932 -1.09932 :VZERO:v0,v0c,v0x -1.53612 -0.79208 -0.74404 v5,v5c,v5x -1.53612 -0.79208 -0.74404 :VZERY:v0,v0c,v0x -1.87443 -1.09932 -0.77511 v5,v5c,v5x -1.87443 -1.09932 -0.77511 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3517657 -3.3517657 -3.3467014 -3.3467014 -3.3438915 :EIG00006: -3.3427950 -2.0038729 -2.0037335 -2.0036557 -2.0036557 :EIG00011: -2.0036414 -2.0036414 -2.0029901 -2.0029240 -2.0026011 :EIG00016: -2.0025168 -1.4592546 -0.3991559 -0.3562600 -0.3562600 :EIG00021: -0.3073343 -0.1708024 0.2060252 0.3168353 0.3314146 :EIG00026: 0.3314146 0.3793966 0.3923049 0.3923049 0.4761786 :EIG00031: 0.4849508 0.5275302 0.5407330 0.5407330 0.5721535 :EIG00036: 0.6226111 0.7287095 0.7390579 0.7390579 0.7964244 :EIG00041: 0.8581832 0.8919986 0.9173161 0.9655877 0.9655877 :EIG00046: 0.9799437 1.1266264 1.1266264 1.1381014 1.1575565 :EIG00051: 1.1853828 1.1858213 1.1883254 1.1883254 1.2399130 :EIG00056: 1.2399130 1.2903363 1.4066572 1.4066572 1.4821433 :EIG00061: 1.5310733 1.5606177 1.5680843 1.5759290 1.5759290 :EIG00066: 1.6392941 1.9015876 1.9039396 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322620 0.353531 2.00000000 :BAN00027: 27 0.339002 0.383203 2.00000000 :BAN00028: 28 0.354905 0.417088 2.00000000 :BAN00029: 29 0.390185 0.440702 2.00000000 :BAN00030: 30 0.427736 0.482138 2.00000000 :BAN00031: 31 0.436439 0.508811 2.00000000 :BAN00032: 32 0.448673 0.527694 2.00000000 :BAN00033: 33 0.477988 0.554036 1.93652640 :BAN00034: 34 0.487990 0.554315 1.88054483 :BAN00035: 35 0.513935 0.614327 0.11910119 :BAN00036: 36 0.519227 0.643855 0.06380949 :BAN00037: 37 0.589341 0.728709 0.00000000 :BAN00038: 38 0.597615 0.739058 0.00000000 :BAN00039: 39 0.705092 0.849388 0.00000000 :BAN00040: 40 0.772549 0.899228 0.00000000 :BAN00041: 41 0.858183 0.952881 0.00000000 Energy to separate low and high energystates: 0.14556 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03160 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2419 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3210 0.1847 0.3390 0.1993 0.4034 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.580585 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.062096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2267 0.0264 2.1212 4.3016 0.0000 1.3044 1.2910 1.1785 2.4528 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0868 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4632 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3545 6.1558 0.4539 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.100233 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.792894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576010.0190 0.0105 0.5284 1.0477 0.0000 2.0047 2.0051 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5595 0.3384 0.0584 0.4385 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.983875 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.587003508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324827595 Ry :2S 001: 2S -431.307598867 Ry :2PP001: 2P* -406.200231211 Ry :2P 001: 2P -378.142310619 Ry :3S 001: 3S -90.232015036 Ry :3PP001: 3P* -79.699160356 Ry :3P 001: 3P -74.275732349 Ry :3DD001: 3D* -55.806333107 Ry :3D 001: 3D -54.650326191 Ry :4S 001: 4S -16.877236889 Ry :4PP001: 4P* -13.049137087 Ry :4P 001: 4P -11.918973400 Ry :4DD001: 4D* -5.669206775 Ry :4D 001: 4D -5.477136949 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247915252 Ry :2S 002: 2S -59.169321518 Ry :2PP002: 2P* -50.871835684 Ry :2P 002: 2P -49.954386921 Ry :3S 002: 3S -5.840285731 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.025 0.000 0.000 -412.025 :1S 003: 1S -860.109774546 Ry :2S 003: 2S -108.242023915 Ry :2PP003: 2P* -96.598652327 Ry :2P 003: 2P -93.911357667 Ry :3S 003: 3S -12.997337347 Ry :3PP003: 3P* -9.086280648 Ry :3P 003: 3P -8.717198592 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.550086 0.000000 485343.565111 485746.115197 :RTO002: 2 5.840985 0.000000 15302.880017 15308.721002 :RTO003: 3 41.035164 0.000000 36570.224909 36611.260073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2188180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0687732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0612008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7920871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690323 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598913 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926508 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002130 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010715 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005360 :DIS : CHARGE DISTANCE ( 0.0010715 for atom 2 spin 1) 0.0006856 :BIG check (qbig,qrms,qtot) 0.357D-03 0.540D-03 0.686D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11161 DISTAN 0.0000895 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0002690 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.3910 Expected 0.8706 Next 0.3591 All 1.6730 :INFO : Bounds 0.687D-01 0.200D+00 0.278D+00 0.687D-01 :DIRM : MEMORY 8/8 RESCALE 3.558 RED 1.391 PRED 0.871 NEXT 0.359 :INFO : DMIXM and Projections 0.687D-01 0.359D+00 :DIRP : |BROYD|= 0.111D-02 |PRATT|= 0.115D-03 ANGLE= 97.0 DEGREES :DIRB : |BROYD|= 0.272D-02 |PRATT|= 0.850D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2255694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600104 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963456 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.226 0.000 0.000 94.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.226 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.226000000 partial forces ------- BFA.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17982E+00 :EFG001: EFG = -8.59231 *10**21 V / m**2 V20 TOT/SRF= -7.44116 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.29616 0.00000 0.00000 4.29616 0.00000 0.00000 0.00000 4.29616 0.00000 0.00000 4.29616 0.00000 0.00000 0.00000 -8.59231 0.00000 0.00000 -8.59231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52419E+00 :EFG002: EFG = 1.03581 *10**21 V / m**2 V20 TOT/SRF= 0.89704 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51790 0.00000 0.00000 -0.51790 0.00000 0.00000 0.00000 -0.51790 0.00000 0.00000 -0.51790 0.00000 0.00000 0.00000 1.03581 0.00000 0.00000 1.03581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30085E+00 :EFG003: EFG = -0.99753 *10**21 V / m**2 V20 TOT/SRF= -0.86389 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49877 0.00000 0.00000 0.49877 0.00000 0.00000 0.00000 0.49877 0.00000 0.00000 0.49877 0.00000 0.00000 0.00000 -0.99753 0.00000 0.00000 -0.99753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.543 0.000 0.000 505.543 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986984E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3723697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4794995E-03 :DEN : DENSITY INTEGRALS = -12243.027846 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79209 -0.79209 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09927 -1.09927 :VZERO:v0,v0c,v0x -1.53613 -0.79209 -0.74404 v5,v5c,v5x -1.53613 -0.79209 -0.74404 :VZERY:v0,v0c,v0x -1.87437 -1.09927 -0.77510 v5,v5c,v5x -1.87437 -1.09927 -0.77510 :VZERX:v0,v0c,v0x -0.73585 0.00000 -0.73585 v5,v5c,v5x -0.73585 0.00000 -0.73585 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516974 -3.3516974 -3.3466330 -3.3466330 -3.3438639 :EIG00006: -3.3427674 -2.0039081 -2.0037687 -2.0036887 -2.0036887 :EIG00011: -2.0036745 -2.0036745 -2.0030249 -2.0029588 -2.0026335 :EIG00016: -2.0025493 -1.4592993 -0.3991959 -0.3563087 -0.3563087 :EIG00021: -0.3073449 -0.1708211 0.2060121 0.3168682 0.3314302 :EIG00026: 0.3314302 0.3794592 0.3923069 0.3923069 0.4761880 :EIG00031: 0.4849744 0.5276029 0.5407585 0.5407585 0.5722228 :EIG00036: 0.6225582 0.7286992 0.7390473 0.7390473 0.7964047 :EIG00041: 0.8581512 0.8919910 0.9173374 0.9655634 0.9655634 :EIG00046: 0.9798902 1.1265789 1.1265789 1.1380779 1.1575087 :EIG00051: 1.1853533 1.1857760 1.1882872 1.1882872 1.2398979 :EIG00056: 1.2398979 1.2903023 1.4066406 1.4066406 1.4821300 :EIG00061: 1.5310535 1.5605919 1.5680873 1.5759015 1.5759015 :EIG00066: 1.6392659 1.9015730 1.9039339 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322633 0.353516 2.00000000 :BAN00027: 27 0.339016 0.383206 2.00000000 :BAN00028: 28 0.354916 0.417122 2.00000000 :BAN00029: 29 0.390190 0.440756 2.00000000 :BAN00030: 30 0.427767 0.482164 2.00000000 :BAN00031: 31 0.436474 0.508799 2.00000000 :BAN00032: 32 0.448691 0.527767 2.00000000 :BAN00033: 33 0.478019 0.554037 1.93650567 :BAN00034: 34 0.488017 0.554340 1.88057889 :BAN00035: 35 0.513970 0.614321 0.11911064 :BAN00036: 36 0.519262 0.643843 0.06380480 :BAN00037: 37 0.589386 0.728699 0.00000000 :BAN00038: 38 0.597656 0.739047 0.00000000 :BAN00039: 39 0.705094 0.849374 0.00000000 :BAN00040: 40 0.772504 0.899197 0.00000000 :BAN00041: 41 0.858151 0.952851 0.00000000 Energy to separate low and high energystates: 0.14556 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03163 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60516 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2419 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3210 0.1848 0.3390 0.1994 0.4035 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.580442 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4228 6.2262 0.0264 2.1212 4.3016 0.0000 1.3044 1.2907 1.1783 2.4527 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3091 0.0709 -0.2435 0.0062 -0.4632 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3546 6.1553 0.4539 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.088855 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793069 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576210.0190 0.0105 0.5284 1.0478 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5597 0.3384 0.0584 0.4385 0.0101 0.4668 :VZZ003: EFG INSIDE SPHERE 3 = -0.984350 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.586915936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324877720 Ry :2S 001: 2S -431.307648862 Ry :2PP001: 2P* -406.200281185 Ry :2P 001: 2P -378.142360593 Ry :3S 001: 3S -90.232064440 Ry :3PP001: 3P* -79.699209810 Ry :3P 001: 3P -74.275781713 Ry :3DD001: 3D* -55.806382641 Ry :3D 001: 3D -54.650375703 Ry :4S 001: 4S -16.877282139 Ry :4PP001: 4P* -13.049182130 Ry :4P 001: 4P -11.919018188 Ry :4DD001: 4D* -5.669251078 Ry :4D 001: 4D -5.477181183 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247870688 Ry :2S 002: 2S -59.169281063 Ry :2PP002: 2P* -50.871794992 Ry :2P 002: 2P -49.954346242 Ry :3S 002: 3S -5.840230959 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.573 0.000 0.000 -411.573 :1S 003: 1S -860.109809637 Ry :2S 003: 2S -108.242056622 Ry :2PP003: 2P* -96.598685259 Ry :2P 003: 2P -93.911390568 Ry :3S 003: 3S -12.997371404 Ry :3PP003: 3P* -9.086314674 Ry :3P 003: 3P -8.717232635 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.551859 0.000000 485343.565717 485746.117576 :RTO002: 2 5.840645 0.000000 15302.879941 15308.720586 :RTO003: 3 41.035533 0.000000 36570.224305 36611.259838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2195220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0606133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7922622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2255694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600104 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006060 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003852 :DIS : CHARGE DISTANCE ( 0.0006060 for atom 2 spin 1) 0.0004319 :BIG check (qbig,qrms,qtot) 0.202D-03 0.326D-03 0.432D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11044 DISTAN 0.0001144 :CHARG: CLM CHARGE TOTAL 6.83122 DISTAN 0.0001585 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9954 Expected 0.3591 Next 0.2244 All 0.6083 :INFO : Bounds 0.113D+00 0.200D+00 0.446D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.487 RED 0.995 PRED 0.359 NEXT 0.224 :INFO : DMIXM and Projections 0.113D+00 0.224D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.237D-03 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.850D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600428 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924862 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963344 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.970 0.000 0.000 93.970 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.970 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.970000000 partial forces ------- BFA.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17984E+00 :EFG001: EFG = -8.61429 *10**21 V / m**2 V20 TOT/SRF= -7.46019 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.30714 0.00000 0.00000 4.30714 0.00000 0.00000 0.00000 4.30714 0.00000 0.00000 4.30714 0.00000 0.00000 0.00000 -8.61429 0.00000 0.00000 -8.61429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52425E+00 :EFG002: EFG = 1.03964 *10**21 V / m**2 V20 TOT/SRF= 0.90035 -0.02591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51982 0.00000 0.00000 -0.51982 0.00000 0.00000 0.00000 -0.51982 0.00000 0.00000 -0.51982 0.00000 0.00000 0.00000 1.03964 0.00000 0.00000 1.03964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30085E+00 :EFG003: EFG = -0.99998 *10**21 V / m**2 V20 TOT/SRF= -0.86601 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49999 0.00000 0.00000 0.49999 0.00000 0.00000 0.00000 0.49999 0.00000 0.00000 0.49999 0.00000 0.00000 0.00000 -0.99998 0.00000 0.00000 -0.99998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.830 0.000 0.000 505.830 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985958E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985958E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3726452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3726452E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4798522E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4798522E-03 :DEN : DENSITY INTEGRALS = -12243.032634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79214 -0.79214 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53619 -0.79214 -0.74405 v5,v5c,v5x -1.53619 -0.79214 -0.74405 :VZERY:v0,v0c,v0x -1.87445 -1.09933 -0.77512 v5,v5c,v5x -1.87445 -1.09933 -0.77512 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515848 -3.3515848 -3.3465201 -3.3465201 -3.3437556 :EIG00006: -3.3426590 -2.0039606 -2.0038212 -2.0037394 -2.0037394 :EIG00011: -2.0037252 -2.0037252 -2.0030775 -2.0030114 -2.0026840 :EIG00016: -2.0025997 -1.4592822 -0.3991795 -0.3562916 -0.3562916 :EIG00021: -0.3073329 -0.1708161 0.2060446 0.3169311 0.3314883 :EIG00026: 0.3314883 0.3795549 0.3923426 0.3923426 0.4762623 :EIG00031: 0.4850614 0.5277086 0.5408375 0.5408375 0.5723300 :EIG00036: 0.6225777 0.7287262 0.7390863 0.7390863 0.7964254 :EIG00041: 0.8581801 0.8920370 0.9173948 0.9655919 0.9655919 :EIG00046: 0.9799077 1.1266010 1.1266010 1.1381072 1.1575273 :EIG00051: 1.1853828 1.1857947 1.1883100 1.1883100 1.2399213 :EIG00056: 1.2399213 1.2903272 1.4066718 1.4066718 1.4821583 :EIG00061: 1.5310869 1.5606108 1.5681282 1.5759368 1.5759368 :EIG00066: 1.6392989 1.9015986 1.9039713 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322689 0.353537 2.00000000 :BAN00027: 27 0.339071 0.383243 2.00000000 :BAN00028: 28 0.354969 0.417202 2.00000000 :BAN00029: 29 0.390229 0.440850 2.00000000 :BAN00030: 30 0.427840 0.482251 2.00000000 :BAN00031: 31 0.436554 0.508844 2.00000000 :BAN00032: 32 0.448755 0.527874 2.00000000 :BAN00033: 33 0.478109 0.554094 1.93646257 :BAN00034: 34 0.488102 0.554416 1.88057046 :BAN00035: 35 0.514062 0.614372 0.11913567 :BAN00036: 36 0.519336 0.643887 0.06383130 :BAN00037: 37 0.589481 0.728726 0.00000000 :BAN00038: 38 0.597747 0.739086 0.00000000 :BAN00039: 39 0.705140 0.849413 0.00000000 :BAN00040: 40 0.772529 0.899227 0.00000000 :BAN00041: 41 0.858180 0.952876 0.00000000 Energy to separate low and high energystates: 0.14559 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03171 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2419 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.578424 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060433 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4228 6.2251 0.0264 2.1213 4.3016 0.0000 1.3042 1.2904 1.1782 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4632 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3545 6.1542 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.085612 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793509 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0033 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973853 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.584854797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324827590 Ry :2S 001: 2S -431.307601198 Ry :2PP001: 2P* -406.200232810 Ry :2P 001: 2P -378.142312452 Ry :3S 001: 3S -90.232025423 Ry :3PP001: 3P* -79.699170350 Ry :3P 001: 3P -74.275742766 Ry :3DD001: 3D* -55.806342314 Ry :3D 001: 3D -54.650335546 Ry :4S 001: 4S -16.877257560 Ry :4PP001: 4P* -13.049158077 Ry :4P 001: 4P -11.918994851 Ry :4DD001: 4D* -5.669228953 Ry :4D 001: 4D -5.477159257 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247732587 Ry :2S 002: 2S -59.169135921 Ry :2PP002: 2P* -50.871650134 Ry :2P 002: 2P -49.954201370 Ry :3S 002: 3S -5.840117174 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.868 0.000 0.000 -411.868 :1S 003: 1S -860.109876716 Ry :2S 003: 2S -108.242116639 Ry :2PP003: 2P* -96.598746183 Ry :2P 003: 2P -93.911451370 Ry :3S 003: 3S -12.997425450 Ry :3PP003: 3P* -9.086368469 Ry :3P 003: 3P -8.717286256 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569854 0.000000 485343.563173 485746.133026 :RTO002: 2 5.840537 0.000000 15302.879611 15308.720149 :RTO003: 3 41.038523 0.000000 36570.225521 36611.264044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2206855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690010 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595375 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7927027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600428 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924862 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001789 :DIS : CHARGE DISTANCE ( 0.0003652 for atom 2 spin 1) 0.0002327 :BIG check (qbig,qrms,qtot) 0.122D-03 0.183D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11196 DISTAN 0.0000623 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000814 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.5290 Expected 0.2244 Next 0.2775 All 0.5158 :INFO : Bounds 0.219D+00 0.200D+00 0.360D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.408 RED 0.529 PRED 0.224 NEXT 0.277 :INFO : DMIXM and Projections 0.200D+00 0.277D+00 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.223D-03 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.577D-03 |PRATT|= 0.776D-03 ANGLE= 79.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2259506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690274 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600324 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 93.962 0.000 0.000 93.962 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 93.962 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 93.962000000 partial forces ------- BFA.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62038 *10**21 V / m**2 V20 TOT/SRF= -7.46547 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31019 0.00000 0.00000 4.31019 0.00000 0.00000 0.00000 4.31019 0.00000 0.00000 4.31019 0.00000 0.00000 0.00000 -8.62038 0.00000 0.00000 -8.62038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52425E+00 :EFG002: EFG = 1.03923 *10**21 V / m**2 V20 TOT/SRF= 0.90000 -0.02591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51961 0.00000 0.00000 -0.51961 0.00000 0.00000 0.00000 -0.51961 0.00000 0.00000 -0.51961 0.00000 0.00000 0.00000 1.03923 0.00000 0.00000 1.03923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30086E+00 :EFG003: EFG = -0.99942 *10**21 V / m**2 V20 TOT/SRF= -0.86553 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49971 0.00000 0.00000 0.49971 0.00000 0.00000 0.00000 0.49971 0.00000 0.00000 0.49971 0.00000 0.00000 0.00000 -0.99942 0.00000 0.00000 -0.99942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.111 0.000 0.000 506.111 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985802E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3727269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3727269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4799428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4799428E-03 :DEN : DENSITY INTEGRALS = -12243.035048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79215 -0.79215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79215 -0.74405 v5,v5c,v5x -1.53620 -0.79215 -0.74405 :VZERY:v0,v0c,v0x -1.87447 -1.09935 -0.77512 v5,v5c,v5x -1.87447 -1.09935 -0.77512 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515733 -3.3515733 -3.3465086 -3.3465086 -3.3437396 :EIG00006: -3.3426430 -2.0039374 -2.0037980 -2.0037164 -2.0037164 :EIG00011: -2.0037021 -2.0037021 -2.0030543 -2.0029882 -2.0026610 :EIG00016: -2.0025768 -1.4592809 -0.3991765 -0.3562891 -0.3562891 :EIG00021: -0.3073242 -0.1708077 0.2060544 0.3169395 0.3314983 :EIG00026: 0.3314983 0.3795634 0.3923516 0.3923516 0.4762746 :EIG00031: 0.4850741 0.5277187 0.5408483 0.5408483 0.5723399 :EIG00036: 0.6225846 0.7287360 0.7390976 0.7390976 0.7964324 :EIG00041: 0.8581872 0.8920458 0.9174024 0.9655969 0.9655969 :EIG00046: 0.9799135 1.1266048 1.1266048 1.1381151 1.1575294 :EIG00051: 1.1853855 1.1857970 1.1883118 1.1883118 1.2399292 :EIG00056: 1.2399292 1.2903372 1.4066769 1.4066769 1.4821657 :EIG00061: 1.5310935 1.5606172 1.5681358 1.5759430 1.5759430 :EIG00066: 1.6393048 1.9016034 1.9039780 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322699 0.353545 2.00000000 :BAN00027: 27 0.339080 0.383252 2.00000000 :BAN00028: 28 0.354979 0.417211 2.00000000 :BAN00029: 29 0.390238 0.440860 2.00000000 :BAN00030: 30 0.427850 0.482263 2.00000000 :BAN00031: 31 0.436563 0.508853 2.00000000 :BAN00032: 32 0.448766 0.527884 2.00000000 :BAN00033: 33 0.478122 0.554106 1.93646073 :BAN00034: 34 0.488114 0.554427 1.88056420 :BAN00035: 35 0.514074 0.614382 0.11913936 :BAN00036: 36 0.519345 0.643898 0.06383572 :BAN00037: 37 0.589493 0.728736 0.00000000 :BAN00038: 38 0.597758 0.739098 0.00000000 :BAN00039: 39 0.705150 0.849420 0.00000000 :BAN00040: 40 0.772536 0.899234 0.00000000 :BAN00041: 41 0.858187 0.952883 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03172 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2419 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.578392 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2250 0.0264 2.1213 4.3016 0.0000 1.3042 1.2904 1.1782 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2718 0.3610 0.3545 6.1541 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.087150 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793504 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5285 1.0481 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0033 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973733 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583943874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324833477 Ry :2S 001: 2S -431.307606011 Ry :2PP001: 2P* -406.200237865 Ry :2P 001: 2P -378.142317427 Ry :3S 001: 3S -90.232028273 Ry :3PP001: 3P* -79.699173290 Ry :3P 001: 3P -74.275745623 Ry :3DD001: 3D* -55.806345413 Ry :3D 001: 3D -54.650338614 Ry :4S 001: 4S -16.877259102 Ry :4PP001: 4P* -13.049159581 Ry :4P 001: 4P -11.918996301 Ry :4DD001: 4D* -5.669230269 Ry :4D 001: 4D -5.477160551 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247712689 Ry :2S 002: 2S -59.169114504 Ry :2PP002: 2P* -50.871628751 Ry :2P 002: 2P -49.954179988 Ry :3S 002: 3S -5.840103618 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.050 0.000 0.000 -412.050 :1S 003: 1S -860.109835412 Ry :2S 003: 2S -108.242079165 Ry :2PP003: 2P* -96.598707914 Ry :2P 003: 2P -93.911413207 Ry :3S 003: 3S -12.997401240 Ry :3PP003: 3P* -9.086344443 Ry :3P 003: 3P -8.717262510 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570426 0.000000 485343.563568 485746.133994 :RTO002: 2 5.840563 0.000000 15302.879533 15308.720096 :RTO003: 3 41.038400 0.000000 36570.225224 36611.263623 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2207312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690159 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0595125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2259506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690274 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600324 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000549 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003909 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001891 :DIS : CHARGE DISTANCE ( 0.0003909 for atom 2 spin 1) 0.0002430 :BIG check (qbig,qrms,qtot) 0.130D-03 0.195D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11224 DISTAN 0.0000472 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000875 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9301 Expected 0.2775 Next 0.1218 All 1.0531 :INFO : Bounds 0.190D+00 0.200D+00 0.821D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 3.390 RED 0.930 PRED 0.277 NEXT 0.122 :INFO : DMIXM and Projections 0.190D+00 0.122D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.159D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.425D-03 |PRATT|= 0.775D-03 ANGLE= 68.5 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600009 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963234 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.061 0.000 0.000 94.061 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.061 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.061000000 partial forces ------- BFA.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62509 *10**21 V / m**2 V20 TOT/SRF= -7.46954 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31254 0.00000 0.00000 4.31254 0.00000 0.00000 0.00000 4.31254 0.00000 0.00000 4.31254 0.00000 0.00000 0.00000 -8.62509 0.00000 0.00000 -8.62509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52425E+00 :EFG002: EFG = 1.03857 *10**21 V / m**2 V20 TOT/SRF= 0.89942 -0.02593 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51928 0.00000 0.00000 -0.51928 0.00000 0.00000 0.00000 -0.51928 0.00000 0.00000 -0.51928 0.00000 0.00000 0.00000 1.03857 0.00000 0.00000 1.03857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30088E+00 :EFG003: EFG = -0.99726 *10**21 V / m**2 V20 TOT/SRF= -0.86365 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49863 0.00000 0.00000 0.49863 0.00000 0.00000 0.00000 0.49863 0.00000 0.00000 0.49863 0.00000 0.00000 0.00000 -0.99726 0.00000 0.00000 -0.99726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.299 0.000 0.000 506.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985744E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985744E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728056E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728056E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800069E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800069E-03 :DEN : DENSITY INTEGRALS = -12243.036241 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09936 -1.09936 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09936 -0.77513 v5,v5c,v5x -1.87449 -1.09936 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515891 -3.3515891 -3.3465244 -3.3465244 -3.3437498 :EIG00006: -3.3426532 -2.0039070 -2.0037675 -2.0036867 -2.0036867 :EIG00011: -2.0036725 -2.0036725 -2.0030239 -2.0029578 -2.0026317 :EIG00016: -2.0025475 -1.4592785 -0.3991722 -0.3562852 -0.3562852 :EIG00021: -0.3073151 -0.1707975 0.2060603 0.3169355 0.3314964 :EIG00026: 0.3314964 0.3795505 0.3923548 0.3923548 0.4762711 :EIG00031: 0.4850672 0.5277040 0.5408419 0.5408419 0.5723243 :EIG00036: 0.6225927 0.7287422 0.7391019 0.7391019 0.7964388 :EIG00041: 0.8581924 0.8920477 0.9173994 0.9656003 0.9656003 :EIG00046: 0.9799207 1.1266090 1.1266090 1.1381208 1.1575330 :EIG00051: 1.1853864 1.1858006 1.1883140 1.1883140 1.2399354 :EIG00056: 1.2399354 1.2903458 1.4066796 1.4066796 1.4821710 :EIG00061: 1.5310978 1.5606242 1.5681372 1.5759463 1.5759463 :EIG00066: 1.6393083 1.9016064 1.9039805 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322698 0.353552 2.00000000 :BAN00027: 27 0.339079 0.383255 2.00000000 :BAN00028: 28 0.354979 0.417203 2.00000000 :BAN00029: 29 0.390240 0.440848 2.00000000 :BAN00030: 30 0.427845 0.482256 2.00000000 :BAN00031: 31 0.436556 0.508856 2.00000000 :BAN00032: 32 0.448764 0.527869 2.00000000 :BAN00033: 33 0.478114 0.554106 1.93646884 :BAN00034: 34 0.488106 0.554421 1.88055875 :BAN00035: 35 0.514064 0.614383 0.11913308 :BAN00036: 36 0.519339 0.643901 0.06383043 :BAN00037: 37 0.589482 0.728742 0.00000000 :BAN00038: 38 0.597748 0.739102 0.00000000 :BAN00039: 39 0.705152 0.849421 0.00000000 :BAN00040: 40 0.772542 0.899239 0.00000000 :BAN00041: 41 0.858192 0.952889 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03171 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60521 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071395 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.578485 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060565 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2252 0.0264 2.1213 4.3016 0.0000 1.3042 1.2905 1.1782 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3545 6.1543 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.088564 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793434 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973480 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583527962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324842037 Ry :2S 001: 2S -431.307613229 Ry :2PP001: 2P* -406.200245436 Ry :2P 001: 2P -378.142324881 Ry :3S 001: 3S -90.232032185 Ry :3PP001: 3P* -79.699177357 Ry :3P 001: 3P -74.275749537 Ry :3DD001: 3D* -55.806349778 Ry :3D 001: 3D -54.650342922 Ry :4S 001: 4S -16.877260016 Ry :4PP001: 4P* -13.049160412 Ry :4P 001: 4P -11.918997009 Ry :4DD001: 4D* -5.669230758 Ry :4D 001: 4D -5.477161001 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247730411 Ry :2S 002: 2S -59.169130029 Ry :2PP002: 2P* -50.871644549 Ry :2P 002: 2P -49.954195762 Ry :3S 002: 3S -5.840117847 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.156 0.000 0.000 -412.156 :1S 003: 1S -860.109793332 Ry :2S 003: 2S -108.242040302 Ry :2PP003: 2P* -96.598668501 Ry :2P 003: 2P -93.911373868 Ry :3S 003: 3S -12.997370180 Ry :3PP003: 3P* -9.086313557 Ry :3P 003: 3P -8.717231810 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570546 0.000000 485343.564264 485746.134811 :RTO002: 2 5.840640 0.000000 15302.879653 15308.720292 :RTO003: 3 41.038020 0.000000 36570.225016 36611.263037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2205718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0596696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600009 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7924932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001231 :DIS : CHARGE DISTANCE ( 0.0002505 for atom 2 spin 1) 0.0001582 :BIG check (qbig,qrms,qtot) 0.835D-04 0.126D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11243 DISTAN 0.0000292 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000560 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.6295 Expected 0.1218 Next 0.0806 All 0.6392 :INFO : Bounds 0.297D+00 0.200D+00 0.124D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.377 RED 0.629 PRED 0.122 NEXT 0.081 :INFO : DMIXM and Projections 0.200D+00 0.806D-01 :DIRP : |BROYD|= 0.157D-03 |PRATT|= 0.103D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.325D-03 |PRATT|= 0.522D-03 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689853 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599736 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925089 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.143 0.000 0.000 94.143 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.143 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.143000000 partial forces ------- BFA.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62727 *10**21 V / m**2 V20 TOT/SRF= -7.47143 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31363 0.00000 0.00000 4.31363 0.00000 0.00000 0.00000 4.31363 0.00000 0.00000 4.31363 0.00000 0.00000 0.00000 -8.62727 0.00000 0.00000 -8.62727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03805 *10**21 V / m**2 V20 TOT/SRF= 0.89898 -0.02594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51902 0.00000 0.00000 -0.51902 0.00000 0.00000 0.00000 -0.51902 0.00000 0.00000 -0.51902 0.00000 0.00000 0.00000 1.03805 0.00000 0.00000 1.03805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99392 *10**21 V / m**2 V20 TOT/SRF= -0.86076 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49696 0.00000 0.00000 0.49696 0.00000 0.00000 0.00000 0.49696 0.00000 0.00000 0.49696 0.00000 0.00000 0.00000 -0.99392 0.00000 0.00000 -0.99392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.227 0.000 0.000 506.227 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985782E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728473E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800351E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800351E-03 :DEN : DENSITY INTEGRALS = -12243.036162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516051 -3.3516051 -3.3465404 -3.3465404 -3.3437620 :EIG00006: -3.3426654 -2.0038953 -2.0037559 -2.0036763 -2.0036763 :EIG00011: -2.0036621 -2.0036621 -2.0030123 -2.0029462 -2.0026218 :EIG00016: -2.0025375 -1.4592758 -0.3991686 -0.3562819 -0.3562819 :EIG00021: -0.3073105 -0.1707916 0.2060612 0.3169292 0.3314921 :EIG00026: 0.3314921 0.3795371 0.3923549 0.3923549 0.4762646 :EIG00031: 0.4850584 0.5276890 0.5408336 0.5408336 0.5723087 :EIG00036: 0.6225975 0.7287435 0.7391023 0.7391023 0.7964416 :EIG00041: 0.8581946 0.8920469 0.9173948 0.9656019 0.9656019 :EIG00046: 0.9799252 1.1266123 1.1266123 1.1381237 1.1575369 :EIG00051: 1.1853877 1.1858041 1.1883167 1.1883167 1.2399378 :EIG00056: 1.2399378 1.2903485 1.4066805 1.4066805 1.4821731 :EIG00061: 1.5310993 1.5606285 1.5681362 1.5759474 1.5759474 :EIG00066: 1.6393100 1.9016074 1.9039798 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322694 0.353556 2.00000000 :BAN00027: 27 0.339075 0.383255 2.00000000 :BAN00028: 28 0.354976 0.417194 2.00000000 :BAN00029: 29 0.390240 0.440836 2.00000000 :BAN00030: 30 0.427837 0.482247 2.00000000 :BAN00031: 31 0.436546 0.508855 2.00000000 :BAN00032: 32 0.448758 0.527854 2.00000000 :BAN00033: 33 0.478104 0.554102 1.93647890 :BAN00034: 34 0.488097 0.554413 1.88056303 :BAN00035: 35 0.514054 0.614381 0.11913045 :BAN00036: 36 0.519331 0.643900 0.06382762 :BAN00037: 37 0.589470 0.728744 0.00000000 :BAN00038: 38 0.597738 0.739102 0.00000000 :BAN00039: 39 0.705151 0.849421 0.00000000 :BAN00040: 40 0.772545 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952892 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03170 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.578659 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060697 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2253 0.0264 2.1213 4.3016 0.0000 1.3042 1.2905 1.1782 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3545 6.1544 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.089464 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5599 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973509 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583580740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324842682 Ry :2S 001: 2S -431.307613707 Ry :2PP001: 2P* -406.200246051 Ry :2P 001: 2P -378.142325458 Ry :3S 001: 3S -90.232030969 Ry :3PP001: 3P* -79.699176218 Ry :3P 001: 3P -74.275748321 Ry :3DD001: 3D* -55.806348818 Ry :3D 001: 3D -54.650341933 Ry :4S 001: 4S -16.877257343 Ry :4PP001: 4P* -13.049157724 Ry :4P 001: 4P -11.918994281 Ry :4DD001: 4D* -5.669228048 Ry :4D 001: 4D -5.477158284 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247745335 Ry :2S 002: 2S -59.169145058 Ry :2PP002: 2P* -50.871659566 Ry :2P 002: 2P -49.954210781 Ry :3S 002: 3S -5.840132784 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.087 0.000 0.000 -412.087 :1S 003: 1S -860.109790253 Ry :2S 003: 2S -108.242036375 Ry :2PP003: 2P* -96.598664904 Ry :2P 003: 2P -93.911370228 Ry :3S 003: 3S -12.997359264 Ry :3PP003: 3P* -9.086302642 Ry :3P 003: 3P -8.717220783 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570373 0.000000 485343.564530 485746.134903 :RTO002: 2 5.840702 0.000000 15302.879700 15308.720402 :RTO003: 3 41.037766 0.000000 36570.225205 36611.262971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2204331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689844 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598015 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925732 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689853 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599736 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925089 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000590 :DIS : CHARGE DISTANCE ( 0.0001309 for atom 2 spin 1) 0.0000816 :BIG check (qbig,qrms,qtot) 0.436D-04 0.648D-04 0.816D-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 17.11250 DISTAN 0.0000170 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000290 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.5501 Expected 0.0806 Next 0.0970 All 0.5194 :INFO : Bounds 0.385D+00 0.200D+00 0.103D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.348 RED 0.550 PRED 0.081 NEXT 0.097 :INFO : DMIXM and Projections 0.200D+00 0.970D-01 :DIRP : |BROYD|= 0.779D-04 |PRATT|= 0.597D-04 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.271D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599622 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925144 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.140 0.000 0.000 94.140 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.140 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.140000000 partial forces ------- BFA.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62794 *10**21 V / m**2 V20 TOT/SRF= -7.47201 -0.04364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31397 0.00000 0.00000 4.31397 0.00000 0.00000 0.00000 4.31397 0.00000 0.00000 4.31397 0.00000 0.00000 0.00000 -8.62794 0.00000 0.00000 -8.62794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03791 *10**21 V / m**2 V20 TOT/SRF= 0.89885 -0.02594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51895 0.00000 0.00000 -0.51895 0.00000 0.00000 0.00000 -0.51895 0.00000 0.00000 -0.51895 0.00000 0.00000 0.00000 1.03791 0.00000 0.00000 1.03791 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.99191 *10**21 V / m**2 V20 TOT/SRF= -0.85902 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49595 0.00000 0.00000 0.49595 0.00000 0.00000 0.00000 0.49595 0.00000 0.00000 0.49595 0.00000 0.00000 0.00000 -0.99191 0.00000 0.00000 -0.99191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.134 0.000 0.000 506.134 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985821E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985821E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728600E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800441E-03 :DEN : DENSITY INTEGRALS = -12243.036139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516108 -3.3516108 -3.3465461 -3.3465461 -3.3437665 :EIG00006: -3.3426700 -2.0038917 -2.0037523 -2.0036735 -2.0036735 :EIG00011: -2.0036592 -2.0036592 -2.0030087 -2.0029427 -2.0026192 :EIG00016: -2.0025349 -1.4592747 -0.3991672 -0.3562806 -0.3562806 :EIG00021: -0.3073091 -0.1707897 0.2060608 0.3169267 0.3314904 :EIG00026: 0.3314904 0.3795321 0.3923549 0.3923549 0.4762620 :EIG00031: 0.4850551 0.5276836 0.5408305 0.5408305 0.5723030 :EIG00036: 0.6225990 0.7287435 0.7391022 0.7391022 0.7964424 :EIG00041: 0.8581953 0.8920465 0.9173931 0.9656024 0.9656024 :EIG00046: 0.9799267 1.1266136 1.1266136 1.1381247 1.1575385 :EIG00051: 1.1853883 1.1858055 1.1883179 1.1883179 1.2399384 :EIG00056: 1.2399384 1.2903487 1.4066807 1.4066807 1.4821738 :EIG00061: 1.5310997 1.5606302 1.5681358 1.5759476 1.5759476 :EIG00066: 1.6393105 1.9016076 1.9039791 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322692 0.353557 2.00000000 :BAN00027: 27 0.339074 0.383255 2.00000000 :BAN00028: 28 0.354975 0.417191 2.00000000 :BAN00029: 29 0.390239 0.440831 2.00000000 :BAN00030: 30 0.427834 0.482243 2.00000000 :BAN00031: 31 0.436543 0.508854 2.00000000 :BAN00032: 32 0.448755 0.527848 2.00000000 :BAN00033: 33 0.478100 0.554101 1.93648179 :BAN00034: 34 0.488094 0.554410 1.88056374 :BAN00035: 35 0.514050 0.614380 0.11912854 :BAN00036: 36 0.519329 0.643899 0.06382593 :BAN00037: 37 0.589466 0.728744 0.00000000 :BAN00038: 38 0.597734 0.739102 0.00000000 :BAN00039: 39 0.705150 0.849420 0.00000000 :BAN00040: 40 0.772546 0.899241 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03170 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.578754 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060743 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2254 0.0264 2.1213 4.3016 0.0000 1.3042 1.2906 1.1782 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3545 6.1545 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.089729 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793361 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3626 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5599 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973596 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583621464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324841580 Ry :2S 001: 2S -431.307612816 Ry :2PP001: 2P* -406.200245175 Ry :2P 001: 2P -378.142324581 Ry :3S 001: 3S -90.232029644 Ry :3PP001: 3P* -79.699174911 Ry :3P 001: 3P -74.275746995 Ry :3DD001: 3D* -55.806347570 Ry :3D 001: 3D -54.650340677 Ry :4S 001: 4S -16.877255668 Ry :4PP001: 4P* -13.049156055 Ry :4P 001: 4P -11.918992610 Ry :4DD001: 4D* -5.669226433 Ry :4D 001: 4D -5.477156673 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247748833 Ry :2S 002: 2S -59.169149299 Ry :2PP002: 2P* -50.871663703 Ry :2P 002: 2P -49.954214927 Ry :3S 002: 3S -5.840138173 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.015 0.000 0.000 -412.015 :1S 003: 1S -860.109790239 Ry :2S 003: 2S -108.242036233 Ry :2PP003: 2P* -96.598664869 Ry :2P 003: 2P -93.911370179 Ry :3S 003: 3S -12.997356196 Ry :3PP003: 3P* -9.086299564 Ry :3P 003: 3P -8.717217653 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570289 0.000000 485343.564559 485746.134848 :RTO002: 2 5.840726 0.000000 15302.879689 15308.720415 :RTO003: 3 41.037677 0.000000 36570.225278 36611.262955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2203848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0598480 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599622 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925144 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000362 :DIS : CHARGE DISTANCE ( 0.0000885 for atom 2 spin 1) 0.0000535 :BIG check (qbig,qrms,qtot) 0.295D-04 0.431D-04 0.535D-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 17.11253 DISTAN 0.0000118 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000195 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.6853 Expected 0.0970 Next 0.0513 All 0.6762 :INFO : Bounds 0.296D+00 0.200D+00 0.195D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.316 RED 0.685 PRED 0.097 NEXT 0.051 :INFO : DMIXM and Projections 0.200D+00 0.513D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.411D-04 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.183D-03 ANGLE= 66.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2260984 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689685 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599491 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925174 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963294 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.119 0.000 0.000 94.119 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.119 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.119000000 partial forces ------- BFA.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62806 *10**21 V / m**2 V20 TOT/SRF= -7.47212 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31403 0.00000 0.00000 4.31403 0.00000 0.00000 0.00000 4.31403 0.00000 0.00000 4.31403 0.00000 0.00000 0.00000 -8.62806 0.00000 0.00000 -8.62806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03793 *10**21 V / m**2 V20 TOT/SRF= 0.89887 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51897 0.00000 0.00000 -0.51897 0.00000 0.00000 0.00000 -0.51897 0.00000 0.00000 -0.51897 0.00000 0.00000 0.00000 1.03793 0.00000 0.00000 1.03793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98911 *10**21 V / m**2 V20 TOT/SRF= -0.85659 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49455 0.00000 0.00000 0.49455 0.00000 0.00000 0.00000 0.49455 0.00000 0.00000 0.49455 0.00000 0.00000 0.00000 -0.98911 0.00000 0.00000 -0.98911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.984 0.000 0.000 505.984 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985894E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985894E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728641E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800458E-03 :DEN : DENSITY INTEGRALS = -12243.036107 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516185 -3.3516185 -3.3465539 -3.3465539 -3.3437740 :EIG00006: -3.3426775 -2.0038883 -2.0037489 -2.0036709 -2.0036709 :EIG00011: -2.0036567 -2.0036567 -2.0030053 -2.0029392 -2.0026169 :EIG00016: -2.0025326 -1.4592732 -0.3991657 -0.3562790 -0.3562790 :EIG00021: -0.3073086 -0.1707886 0.2060593 0.3169229 0.3314872 :EIG00026: 0.3314872 0.3795256 0.3923536 0.3923536 0.4762574 :EIG00031: 0.4850496 0.5276764 0.5408257 0.5408257 0.5722956 :EIG00036: 0.6226003 0.7287423 0.7391007 0.7391007 0.7964427 :EIG00041: 0.8581955 0.8920450 0.9173904 0.9656027 0.9656027 :EIG00046: 0.9799282 1.1266149 1.1266149 1.1381250 1.1575405 :EIG00051: 1.1853890 1.1858071 1.1883194 1.1883194 1.2399383 :EIG00056: 1.2399383 1.2903480 1.4066805 1.4066805 1.4821738 :EIG00061: 1.5310996 1.5606314 1.5681347 1.5759474 1.5759474 :EIG00066: 1.6393105 1.9016076 1.9039779 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322689 0.353557 2.00000000 :BAN00027: 27 0.339071 0.383253 2.00000000 :BAN00028: 28 0.354972 0.417186 2.00000000 :BAN00029: 29 0.390238 0.440824 2.00000000 :BAN00030: 30 0.427829 0.482238 2.00000000 :BAN00031: 31 0.436538 0.508852 2.00000000 :BAN00032: 32 0.448751 0.527841 2.00000000 :BAN00033: 33 0.478094 0.554097 1.93648557 :BAN00034: 34 0.488088 0.554406 1.88056604 :BAN00035: 35 0.514043 0.614377 0.11912545 :BAN00036: 36 0.519324 0.643898 0.06382294 :BAN00037: 37 0.589460 0.728742 0.00000000 :BAN00038: 38 0.597728 0.739101 0.00000000 :BAN00039: 39 0.705148 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899241 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03170 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.578881 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2254 0.0264 2.1213 4.3016 0.0000 1.3042 1.2906 1.1782 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3545 6.1545 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.089681 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793341 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5599 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973727 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583732798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324838821 Ry :2S 001: 2S -431.307610610 Ry :2PP001: 2P* -406.200242930 Ry :2P 001: 2P -378.142322356 Ry :3S 001: 3S -90.232027366 Ry :3PP001: 3P* -79.699172634 Ry :3P 001: 3P -74.275744717 Ry :3DD001: 3D* -55.806345329 Ry :3D 001: 3D -54.650338434 Ry :4S 001: 4S -16.877253310 Ry :4PP001: 4P* -13.049153710 Ry :4P 001: 4P -11.918990273 Ry :4DD001: 4D* -5.669224187 Ry :4D 001: 4D -5.477154435 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247754120 Ry :2S 002: 2S -59.169156022 Ry :2PP002: 2P* -50.871670247 Ry :2P 002: 2P -49.954221487 Ry :3S 002: 3S -5.840145961 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.900 0.000 0.000 -411.900 :1S 003: 1S -860.109785627 Ry :2S 003: 2S -108.242032817 Ry :2PP003: 2P* -96.598661299 Ry :2P 003: 2P -93.911366630 Ry :3S 003: 3S -12.997353257 Ry :3PP003: 3P* -9.086296624 Ry :3P 003: 3P -8.717214715 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570148 0.000000 485343.564494 485746.134643 :RTO002: 2 5.840751 0.000000 15302.879676 15308.720427 :RTO003: 3 41.037609 0.000000 36570.225253 36611.262862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2203204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599052 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925342 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2260984 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689685 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599491 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925174 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000348 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DIS : CHARGE DISTANCE ( 0.0000348 for atom 2 spin 1) 0.0000213 :BIG check (qbig,qrms,qtot) 0.116D-04 0.171D-04 0.213D-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 17.11258 DISTAN 0.0000052 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000077 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.4205 Expected 0.0513 Next 0.1385 All 0.3992 :INFO : Bounds 0.400D+00 0.200D+00 0.722D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.567 RED 0.421 PRED 0.051 NEXT 0.138 :INFO : DMIXM and Projections 0.200D+00 0.138D+00 :DIRP : |BROYD|= 0.611D-04 |PRATT|= 0.196D-04 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.915D-04 |PRATT|= 0.734D-04 ANGLE= 65.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599429 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.084 0.000 0.000 94.084 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.084 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.084000000 partial forces ------- BFA.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62809 *10**21 V / m**2 V20 TOT/SRF= -7.47214 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31404 0.00000 0.00000 4.31404 0.00000 0.00000 0.00000 4.31404 0.00000 0.00000 4.31404 0.00000 0.00000 0.00000 -8.62809 0.00000 0.00000 -8.62809 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03787 *10**21 V / m**2 V20 TOT/SRF= 0.89882 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51894 0.00000 0.00000 -0.51894 0.00000 0.00000 0.00000 -0.51894 0.00000 0.00000 -0.51894 0.00000 0.00000 0.00000 1.03787 0.00000 0.00000 1.03787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98782 *10**21 V / m**2 V20 TOT/SRF= -0.85548 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49391 0.00000 0.00000 0.49391 0.00000 0.00000 0.00000 0.49391 0.00000 0.00000 0.49391 0.00000 0.00000 0.00000 -0.98782 0.00000 0.00000 -0.98782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.935 0.000 0.000 505.935 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985936E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800464E-03 :DEN : DENSITY INTEGRALS = -12243.036064 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516226 -3.3516226 -3.3465580 -3.3465580 -3.3437778 :EIG00006: -3.3426812 -2.0038865 -2.0037471 -2.0036695 -2.0036695 :EIG00011: -2.0036552 -2.0036552 -2.0030035 -2.0029375 -2.0026155 :EIG00016: -2.0025313 -1.4592727 -0.3991651 -0.3562783 -0.3562783 :EIG00021: -0.3073084 -0.1707881 0.2060587 0.3169210 0.3314855 :EIG00026: 0.3314855 0.3795221 0.3923529 0.3923529 0.4762551 :EIG00031: 0.4850468 0.5276726 0.5408232 0.5408232 0.5722917 :EIG00036: 0.6226011 0.7287419 0.7391000 0.7391000 0.7964428 :EIG00041: 0.8581956 0.8920443 0.9173890 0.9656028 0.9656028 :EIG00046: 0.9799291 1.1266155 1.1266155 1.1381252 1.1575412 :EIG00051: 1.1853891 1.1858077 1.1883199 1.1883199 1.2399383 :EIG00056: 1.2399383 1.2903479 1.4066803 1.4066803 1.4821738 :EIG00061: 1.5310995 1.5606318 1.5681340 1.5759472 1.5759472 :EIG00066: 1.6393103 1.9016075 1.9039774 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322688 0.353557 2.00000000 :BAN00027: 27 0.339070 0.383253 2.00000000 :BAN00028: 28 0.354970 0.417183 2.00000000 :BAN00029: 29 0.390237 0.440821 2.00000000 :BAN00030: 30 0.427827 0.482235 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527837 2.00000000 :BAN00033: 33 0.478091 0.554096 1.93648601 :BAN00034: 34 0.488085 0.554403 1.88056393 :BAN00035: 35 0.514040 0.614376 0.11912241 :BAN00036: 36 0.519322 0.643897 0.06382050 :BAN00037: 37 0.589456 0.728742 0.00000000 :BAN00038: 38 0.597725 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899241 0.00000000 :BAN00041: 41 0.858196 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1848 0.3390 0.1994 0.4034 0.0229 0.4525 :VZZ001: EFG INSIDE SPHERE 1 = -8.578921 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3791 6.4229 6.2255 0.0264 2.1212 4.3016 0.0000 1.3042 1.2906 1.1782 2.4524 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2924 0.2719 0.3610 0.3545 6.1546 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.089719 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5285 1.0480 0.0000 2.0047 2.0051 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5599 0.3384 0.0584 0.4386 0.0101 0.4669 :VZZ003: EFG INSIDE SPHERE 3 = -0.973762 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583790406 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5335999733 = 25.4406434178 sum_i Sigma_oo(i)*n(i)/2= 78.8057860352 *n/2= 78.8435756555 :EORB -0.633554795204 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324838177 Ry :2S 001: 2S -431.307610178 Ry :2PP001: 2P* -406.200242490 Ry :2P 001: 2P -378.142321921 Ry :3S 001: 3S -90.232026821 Ry :3PP001: 3P* -79.699172093 Ry :3P 001: 3P -74.275744171 Ry :3DD001: 3D* -55.806344811 Ry :3D 001: 3D -54.650337914 Ry :4S 001: 4S -16.877252611 Ry :4PP001: 4P* -13.049153013 Ry :4P 001: 4P -11.918989572 Ry :4DD001: 4D* -5.669223508 Ry :4D 001: 4D -5.477153757 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247756967 Ry :2S 002: 2S -59.169159573 Ry :2PP002: 2P* -50.871673710 Ry :2P 002: 2P -49.954224959 Ry :3S 002: 3S -5.840149993 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.859 0.000 0.000 -411.859 :1S 003: 1S -860.109783208 Ry :2S 003: 2S -108.242030911 Ry :2PP003: 2P* -96.598659326 Ry :2P 003: 2P -93.911364665 Ry :3S 003: 3S -12.997351657 Ry :3PP003: 3P* -9.086295025 Ry :3P 003: 3P -8.717213120 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570100 0.000000 485343.564490 485746.134589 :RTO002: 2 5.840764 0.000000 15302.879671 15308.720436 :RTO003: 3 41.037573 0.000000 36570.225243 36611.262816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2202865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925237 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599429 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000072 for atom 2 spin 1) 0.0000050 :BIG check (qbig,qrms,qtot) 0.241D-05 0.388D-05 0.498D-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 17.11262 DISTAN 0.0000023 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000017 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.3541 Expected 0.1385 Next 0.3484 All 0.2453 :INFO : Bounds 0.400D+00 0.200D+00 0.287D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.580 RED 0.354 PRED 0.138 NEXT 0.348 :INFO : DMIXM and Projections 0.200D+00 0.348D+00 :DIRP : |BROYD|= 0.313D-04 |PRATT|= 0.883D-05 ANGLE= 17.5 DEGREES :DIRB : |BROYD|= 0.377D-04 |PRATT|= 0.180D-04 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.076 0.000 0.000 94.076 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.076 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.076000000 partial forces ------- BFA.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62790 *10**21 V / m**2 V20 TOT/SRF= -7.47198 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31395 0.00000 0.00000 4.31395 0.00000 0.00000 0.00000 4.31395 0.00000 0.00000 4.31395 0.00000 0.00000 0.00000 -8.62790 0.00000 0.00000 -8.62790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03775 *10**21 V / m**2 V20 TOT/SRF= 0.89872 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51887 0.00000 0.00000 -0.51887 0.00000 0.00000 0.00000 -0.51887 0.00000 0.00000 -0.51887 0.00000 0.00000 0.00000 1.03775 0.00000 0.00000 1.03775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98754 *10**21 V / m**2 V20 TOT/SRF= -0.85523 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49377 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 0.49377 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 -0.98754 0.00000 0.00000 -0.98754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.952 0.000 0.000 505.952 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985968E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728601E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800446E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800446E-03 :DEN : DENSITY INTEGRALS = -12243.035990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516237 -3.3516237 -3.3465591 -3.3465591 -3.3437786 :EIG00006: -3.3426820 -2.0038863 -2.0037469 -2.0036693 -2.0036693 :EIG00011: -2.0036551 -2.0036551 -2.0030034 -2.0029373 -2.0026154 :EIG00016: -2.0025311 -1.4592731 -0.3991654 -0.3562785 -0.3562785 :EIG00021: -0.3073085 -0.1707882 0.2060586 0.3169204 0.3314850 :EIG00026: 0.3314850 0.3795211 0.3923526 0.3923526 0.4762546 :EIG00031: 0.4850461 0.5276715 0.5408225 0.5408225 0.5722905 :EIG00036: 0.6226011 0.7287417 0.7390997 0.7390997 0.7964426 :EIG00041: 0.8581954 0.8920439 0.9173884 0.9656025 0.9656025 :EIG00046: 0.9799290 1.1266152 1.1266152 1.1381250 1.1575408 :EIG00051: 1.1853886 1.1858072 1.1883194 1.1883194 1.2399381 :EIG00056: 1.2399381 1.2903480 1.4066799 1.4066799 1.4821735 :EIG00061: 1.5310991 1.5606316 1.5681336 1.5759469 1.5759469 :EIG00066: 1.6393099 1.9016073 1.9039771 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322687 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417182 2.00000000 :BAN00029: 29 0.390237 0.440820 2.00000000 :BAN00030: 30 0.427826 0.482234 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448748 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648847 :BAN00034: 34 0.488085 0.554403 1.88056777 :BAN00035: 35 0.514039 0.614376 0.11912442 :BAN00036: 36 0.519321 0.643896 0.06382186 :BAN00037: 37 0.589455 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576893 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138737 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946561 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583359392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324839118 Ry :2S 001: 2S -431.307611140 Ry :2PP001: 2P* -406.200243455 Ry :2P 001: 2P -378.142322886 Ry :3S 001: 3S -90.232027701 Ry :3PP001: 3P* -79.699172977 Ry :3P 001: 3P -74.275745050 Ry :3DD001: 3D* -55.806345705 Ry :3D 001: 3D -54.650338806 Ry :4S 001: 4S -16.877253331 Ry :4PP001: 4P* -13.049153724 Ry :4P 001: 4P -11.918990272 Ry :4DD001: 4D* -5.669224188 Ry :4D 001: 4D -5.477154434 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247757341 Ry :2S 002: 2S -59.169160313 Ry :2PP002: 2P* -50.871674403 Ry :2P 002: 2P -49.954225656 Ry :3S 002: 3S -5.840151011 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.865 0.000 0.000 -411.865 :1S 003: 1S -860.109783143 Ry :2S 003: 2S -108.242030787 Ry :2PP003: 2P* -96.598659210 Ry :2P 003: 2P -93.911364548 Ry :3S 003: 3S -12.997351492 Ry :3PP003: 3P* -9.086294860 Ry :3P 003: 3P -8.717212954 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568740 0.000000 485343.564513 485746.133254 :RTO002: 2 5.841757 0.000000 15302.879665 15308.721422 :RTO003: 3 41.037287 0.000000 36570.225249 36611.262536 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605118 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006936 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0006936 for atom 2 spin 1) 0.0003026 :BIG check (qbig,qrms,qtot) 0.231D-03 0.311D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11265 DISTAN 0.0000787 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002173 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 92.4779 Expected 0.3484 Next 0.0081 All 111.4497 :INFO : Bounds 0.100D+00 0.200D+00 0.124D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.571 RED 92.478 PRED 0.348 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.808D-02 :DIRP : |BROYD|= 0.623D-04 |PRATT|= 0.148D-03 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.794D-04 |PRATT|= 0.100D-02 ANGLE= 75.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.087 0.000 0.000 94.087 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.087 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.087000000 partial forces ------- BFA.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62831 *10**21 V / m**2 V20 TOT/SRF= -7.47234 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31416 0.00000 0.00000 4.31416 0.00000 0.00000 0.00000 4.31416 0.00000 0.00000 4.31416 0.00000 0.00000 0.00000 -8.62831 0.00000 0.00000 -8.62831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03780 *10**21 V / m**2 V20 TOT/SRF= 0.89876 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51890 0.00000 0.00000 -0.51890 0.00000 0.00000 0.00000 -0.51890 0.00000 0.00000 -0.51890 0.00000 0.00000 0.00000 1.03780 0.00000 0.00000 1.03780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98837 *10**21 V / m**2 V20 TOT/SRF= -0.85595 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49419 0.00000 0.00000 0.49419 0.00000 0.00000 0.00000 0.49419 0.00000 0.00000 0.49419 0.00000 0.00000 0.00000 -0.98837 0.00000 0.00000 -0.98837 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.986 0.000 0.000 505.986 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985917E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800491E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800491E-03 :DEN : DENSITY INTEGRALS = -12243.036108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516225 -3.3516225 -3.3465579 -3.3465579 -3.3437773 :EIG00006: -3.3426808 -2.0038849 -2.0037455 -2.0036678 -2.0036678 :EIG00011: -2.0036535 -2.0036535 -2.0030020 -2.0029359 -2.0026138 :EIG00016: -2.0025296 -1.4592729 -0.3991652 -0.3562785 -0.3562785 :EIG00021: -0.3073078 -0.1707875 0.2060594 0.3169212 0.3314858 :EIG00026: 0.3314858 0.3795222 0.3923533 0.3923533 0.4762556 :EIG00031: 0.4850471 0.5276726 0.5408234 0.5408234 0.5722917 :EIG00036: 0.6226013 0.7287425 0.7391005 0.7391005 0.7964431 :EIG00041: 0.8581958 0.8920445 0.9173891 0.9656028 0.9656028 :EIG00046: 0.9799291 1.1266154 1.1266154 1.1381254 1.1575410 :EIG00051: 1.1853889 1.1858075 1.1883196 1.1883196 1.2399386 :EIG00056: 1.2399386 1.2903486 1.4066804 1.4066804 1.4821740 :EIG00061: 1.5310997 1.5606320 1.5681341 1.5759473 1.5759473 :EIG00066: 1.6393105 1.9016076 1.9039776 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322688 0.353557 2.00000000 :BAN00027: 27 0.339070 0.383253 2.00000000 :BAN00028: 28 0.354971 0.417183 2.00000000 :BAN00029: 29 0.390237 0.440821 2.00000000 :BAN00030: 30 0.427827 0.482235 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527837 2.00000000 :BAN00033: 33 0.478091 0.554096 1.93648423 :BAN00034: 34 0.488086 0.554404 1.88055948 :BAN00035: 35 0.514041 0.614376 0.11912065 :BAN00036: 36 0.519322 0.643897 0.06381938 :BAN00037: 37 0.589457 0.728742 0.00000000 :BAN00038: 38 0.597725 0.739101 0.00000000 :BAN00039: 39 0.705147 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899241 0.00000000 :BAN00041: 41 0.858196 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576889 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061402 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138767 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946532 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583290295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324839723 Ry :2S 001: 2S -431.307611453 Ry :2PP001: 2P* -406.200243808 Ry :2P 001: 2P -378.142323223 Ry :3S 001: 3S -90.232027787 Ry :3PP001: 3P* -79.699173074 Ry :3P 001: 3P -74.275745137 Ry :3DD001: 3D* -55.806345813 Ry :3D 001: 3D -54.650338911 Ry :4S 001: 4S -16.877253277 Ry :4PP001: 4P* -13.049153666 Ry :4P 001: 4P -11.918990211 Ry :4DD001: 4D* -5.669224104 Ry :4D 001: 4D -5.477154347 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247757845 Ry :2S 002: 2S -59.169159920 Ry :2PP002: 2P* -50.871674125 Ry :2P 002: 2P -49.954225367 Ry :3S 002: 3S -5.840149806 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.894 0.000 0.000 -411.894 :1S 003: 1S -860.109782184 Ry :2S 003: 2S -108.242029602 Ry :2PP003: 2P* -96.598658066 Ry :2P 003: 2P -93.911363399 Ry :3S 003: 3S -12.997349965 Ry :3PP003: 3P* -9.086293343 Ry :3P 003: 3P -8.717211437 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568735 0.000000 485343.564577 485746.133312 :RTO002: 2 5.841756 0.000000 15302.879685 15308.721440 :RTO003: 3 41.037270 0.000000 36570.225249 36611.262519 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006886 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0006886 for atom 2 spin 1) 0.0003011 :BIG check (qbig,qrms,qtot) 0.230D-03 0.309D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11260 DISTAN 0.0000785 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9962 Expected 0.0081 Next 0.0031 All 0.9952 :INFO : Bounds 0.100D+00 0.200D+00 0.321D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.681 RED 0.996 PRED 0.008 NEXT 0.003 :INFO : DMIXM and Projections 0.100D+00 0.312D-02 :DIRP : |BROYD|= 0.772D-04 |PRATT|= 0.152D-03 ANGLE= 91.9 DEGREES :DIRB : |BROYD|= 0.947D-04 |PRATT|= 0.100D-02 ANGLE= 102.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261177 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689609 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599419 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.092 0.000 0.000 94.092 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.092 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.092000000 partial forces ------- BFA.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62802 *10**21 V / m**2 V20 TOT/SRF= -7.47208 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31401 0.00000 0.00000 4.31401 0.00000 0.00000 0.00000 4.31401 0.00000 0.00000 4.31401 0.00000 0.00000 0.00000 -8.62802 0.00000 0.00000 -8.62802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03771 *10**21 V / m**2 V20 TOT/SRF= 0.89868 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51885 0.00000 0.00000 -0.51885 0.00000 0.00000 0.00000 -0.51885 0.00000 0.00000 -0.51885 0.00000 0.00000 0.00000 1.03771 0.00000 0.00000 1.03771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98754 *10**21 V / m**2 V20 TOT/SRF= -0.85524 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49377 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 0.49377 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 -0.98754 0.00000 0.00000 -0.98754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.964 0.000 0.000 505.964 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985969E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728612E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800467E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800467E-03 :DEN : DENSITY INTEGRALS = -12243.035990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516237 -3.3516237 -3.3465591 -3.3465591 -3.3437783 :EIG00006: -3.3426818 -2.0038863 -2.0037469 -2.0036693 -2.0036693 :EIG00011: -2.0036550 -2.0036550 -2.0030034 -2.0029373 -2.0026153 :EIG00016: -2.0025311 -1.4592731 -0.3991654 -0.3562785 -0.3562785 :EIG00021: -0.3073083 -0.1707881 0.2060589 0.3169205 0.3314851 :EIG00026: 0.3314851 0.3795212 0.3923527 0.3923527 0.4762548 :EIG00031: 0.4850463 0.5276716 0.5408226 0.5408226 0.5722906 :EIG00036: 0.6226012 0.7287420 0.7390999 0.7390999 0.7964427 :EIG00041: 0.8581955 0.8920441 0.9173886 0.9656026 0.9656026 :EIG00046: 0.9799292 1.1266152 1.1266152 1.1381251 1.1575408 :EIG00051: 1.1853886 1.1858072 1.1883193 1.1883193 1.2399383 :EIG00056: 1.2399383 1.2903482 1.4066800 1.4066800 1.4821737 :EIG00061: 1.5310993 1.5606317 1.5681337 1.5759470 1.5759470 :EIG00066: 1.6393100 1.9016075 1.9039774 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322688 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417183 2.00000000 :BAN00029: 29 0.390237 0.440820 2.00000000 :BAN00030: 30 0.427827 0.482234 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648727 :BAN00034: 34 0.488085 0.554403 1.88056538 :BAN00035: 35 0.514040 0.614376 0.11912337 :BAN00036: 36 0.519321 0.643897 0.06382120 :BAN00037: 37 0.589456 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899241 0.00000000 :BAN00041: 41 0.858196 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576887 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138801 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946547 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583353401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324839274 Ry :2S 001: 2S -431.307611287 Ry :2PP001: 2P* -406.200243605 Ry :2P 001: 2P -378.142323034 Ry :3S 001: 3S -90.232027848 Ry :3PP001: 3P* -79.699173124 Ry :3P 001: 3P -74.275745197 Ry :3DD001: 3D* -55.806345851 Ry :3D 001: 3D -54.650338952 Ry :4S 001: 4S -16.877253499 Ry :4PP001: 4P* -13.049153892 Ry :4P 001: 4P -11.918990440 Ry :4DD001: 4D* -5.669224353 Ry :4D 001: 4D -5.477154599 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247757335 Ry :2S 002: 2S -59.169160252 Ry :2PP002: 2P* -50.871674349 Ry :2P 002: 2P -49.954225601 Ry :3S 002: 3S -5.840150920 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.873 0.000 0.000 -411.873 :1S 003: 1S -860.109783243 Ry :2S 003: 2S -108.242030794 Ry :2PP003: 2P* -96.598659229 Ry :2P 003: 2P -93.911364566 Ry :3S 003: 3S -12.997351480 Ry :3PP003: 3P* -9.086294848 Ry :3P 003: 3P -8.717212942 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568761 0.000000 485343.564513 485746.133274 :RTO002: 2 5.841756 0.000000 15302.879669 15308.721425 :RTO003: 3 41.037291 0.000000 36570.225262 36611.262553 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261177 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689609 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599419 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925188 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006943 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0006943 for atom 2 spin 1) 0.0003026 :BIG check (qbig,qrms,qtot) 0.231D-03 0.312D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11267 DISTAN 0.0000787 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002175 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0042 Expected 0.0031 Next 0.0034 All 1.0053 :INFO : Bounds 0.999D-01 0.200D+00 0.294D+02 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 1.004 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.999D-01 0.340D-02 :DIRP : |BROYD|= 0.108D-04 |PRATT|= 0.158D-03 ANGLE= 83.3 DEGREES :DIRB : |BROYD|= 0.130D-04 |PRATT|= 0.100D-02 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599418 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.091 0.000 0.000 94.091 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.091 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.091000000 partial forces ------- BFA.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62797 *10**21 V / m**2 V20 TOT/SRF= -7.47204 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31398 0.00000 0.00000 4.31398 0.00000 0.00000 0.00000 4.31398 0.00000 0.00000 4.31398 0.00000 0.00000 0.00000 -8.62797 0.00000 0.00000 -8.62797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03773 *10**21 V / m**2 V20 TOT/SRF= 0.89870 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51886 0.00000 0.00000 -0.51886 0.00000 0.00000 0.00000 -0.51886 0.00000 0.00000 -0.51886 0.00000 0.00000 0.00000 1.03773 0.00000 0.00000 1.03773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98743 *10**21 V / m**2 V20 TOT/SRF= -0.85514 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49371 0.00000 0.00000 0.49371 0.00000 0.00000 0.00000 0.49371 0.00000 0.00000 0.49371 0.00000 0.00000 0.00000 -0.98743 0.00000 0.00000 -0.98743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.954 0.000 0.000 505.954 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985972E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985972E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728606E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800458E-03 :DEN : DENSITY INTEGRALS = -12243.036016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516236 -3.3516236 -3.3465590 -3.3465590 -3.3437784 :EIG00006: -3.3426818 -2.0038861 -2.0037466 -2.0036691 -2.0036691 :EIG00011: -2.0036548 -2.0036548 -2.0030031 -2.0029370 -2.0026151 :EIG00016: -2.0025309 -1.4592731 -0.3991654 -0.3562785 -0.3562785 :EIG00021: -0.3073084 -0.1707881 0.2060587 0.3169204 0.3314851 :EIG00026: 0.3314851 0.3795212 0.3923527 0.3923527 0.4762547 :EIG00031: 0.4850462 0.5276716 0.5408226 0.5408226 0.5722906 :EIG00036: 0.6226012 0.7287418 0.7390999 0.7390999 0.7964426 :EIG00041: 0.8581955 0.8920440 0.9173885 0.9656025 0.9656025 :EIG00046: 0.9799291 1.1266152 1.1266152 1.1381251 1.1575408 :EIG00051: 1.1853886 1.1858072 1.1883193 1.1883193 1.2399382 :EIG00056: 1.2399382 1.2903481 1.4066799 1.4066799 1.4821736 :EIG00061: 1.5310992 1.5606317 1.5681337 1.5759469 1.5759469 :EIG00066: 1.6393100 1.9016074 1.9039772 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322687 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417182 2.00000000 :BAN00029: 29 0.390237 0.440820 2.00000000 :BAN00030: 30 0.427827 0.482234 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648793 :BAN00034: 34 0.488085 0.554403 1.88056667 :BAN00035: 35 0.514040 0.614376 0.11912391 :BAN00036: 36 0.519321 0.643897 0.06382154 :BAN00037: 37 0.589456 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576886 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138761 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946564 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583350474 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324839266 Ry :2S 001: 2S -431.307611298 Ry :2PP001: 2P* -406.200243615 Ry :2P 001: 2P -378.142323045 Ry :3S 001: 3S -90.232027839 Ry :3PP001: 3P* -79.699173116 Ry :3P 001: 3P -74.275745188 Ry :3DD001: 3D* -55.806345846 Ry :3D 001: 3D -54.650338948 Ry :4S 001: 4S -16.877253445 Ry :4PP001: 4P* -13.049153837 Ry :4P 001: 4P -11.918990384 Ry :4DD001: 4D* -5.669224298 Ry :4D 001: 4D -5.477154543 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247756909 Ry :2S 002: 2S -59.169159952 Ry :2PP002: 2P* -50.871674030 Ry :2P 002: 2P -49.954225283 Ry :3S 002: 3S -5.840150886 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.865 0.000 0.000 -411.865 :1S 003: 1S -860.109782529 Ry :2S 003: 2S -108.242030259 Ry :2PP003: 2P* -96.598658664 Ry :2P 003: 2P -93.911364005 Ry :3S 003: 3S -12.997351226 Ry :3PP003: 3P* -9.086294596 Ry :3P 003: 3P -8.717212695 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568756 0.000000 485343.564517 485746.133272 :RTO002: 2 5.841757 0.000000 15302.879661 15308.721419 :RTO003: 3 41.037287 0.000000 36570.225244 36611.262531 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688597 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605117 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599418 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006933 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0006933 for atom 2 spin 1) 0.0003023 :BIG check (qbig,qrms,qtot) 0.231D-03 0.311D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11266 DISTAN 0.0000786 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002172 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9990 Expected 0.0034 Next 0.0049 All 0.9990 :INFO : Bounds 0.100D+00 0.200D+00 0.204D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.881 RED 0.999 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.100D+00 0.491D-02 :DIRP : |BROYD|= 0.503D-05 |PRATT|= 0.160D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.134D-04 |PRATT|= 0.100D-02 ANGLE= 80.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261175 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689612 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599415 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925191 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.089 0.000 0.000 94.089 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.089 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.089000000 partial forces ------- BFA.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62804 *10**21 V / m**2 V20 TOT/SRF= -7.47211 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31402 0.00000 0.00000 4.31402 0.00000 0.00000 0.00000 4.31402 0.00000 0.00000 4.31402 0.00000 0.00000 0.00000 -8.62804 0.00000 0.00000 -8.62804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03775 *10**21 V / m**2 V20 TOT/SRF= 0.89872 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51888 0.00000 0.00000 -0.51888 0.00000 0.00000 0.00000 -0.51888 0.00000 0.00000 -0.51888 0.00000 0.00000 0.00000 1.03775 0.00000 0.00000 1.03775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98739 *10**21 V / m**2 V20 TOT/SRF= -0.85511 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49370 0.00000 0.00000 0.49370 0.00000 0.00000 0.00000 0.49370 0.00000 0.00000 0.49370 0.00000 0.00000 0.00000 -0.98739 0.00000 0.00000 -0.98739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.942 0.000 0.000 505.942 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985967E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985967E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728622E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800468E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800468E-03 :DEN : DENSITY INTEGRALS = -12243.035982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516236 -3.3516236 -3.3465589 -3.3465589 -3.3437783 :EIG00006: -3.3426818 -2.0038867 -2.0037473 -2.0036698 -2.0036698 :EIG00011: -2.0036555 -2.0036555 -2.0030038 -2.0029377 -2.0026159 :EIG00016: -2.0025316 -1.4592729 -0.3991652 -0.3562784 -0.3562784 :EIG00021: -0.3073084 -0.1707881 0.2060587 0.3169205 0.3314851 :EIG00026: 0.3314851 0.3795212 0.3923527 0.3923527 0.4762548 :EIG00031: 0.4850463 0.5276717 0.5408226 0.5408226 0.5722907 :EIG00036: 0.6226012 0.7287418 0.7390999 0.7390999 0.7964427 :EIG00041: 0.8581955 0.8920441 0.9173886 0.9656027 0.9656027 :EIG00046: 0.9799292 1.1266154 1.1266154 1.1381252 1.1575411 :EIG00051: 1.1853888 1.1858074 1.1883196 1.1883196 1.2399382 :EIG00056: 1.2399382 1.2903480 1.4066801 1.4066801 1.4821737 :EIG00061: 1.5310993 1.5606318 1.5681338 1.5759471 1.5759471 :EIG00066: 1.6393102 1.9016075 1.9039773 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322688 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417183 2.00000000 :BAN00029: 29 0.390237 0.440820 2.00000000 :BAN00030: 30 0.427827 0.482234 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648763 :BAN00034: 34 0.488085 0.554403 1.88056626 :BAN00035: 35 0.514040 0.614376 0.11912361 :BAN00036: 36 0.519321 0.643897 0.06382133 :BAN00037: 37 0.589456 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899241 0.00000000 :BAN00041: 41 0.858196 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576898 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138754 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946580 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999999 :SUM : SUM OF EIGENVALUES = -76.583360956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324838564 Ry :2S 001: 2S -431.307610637 Ry :2PP001: 2P* -406.200242946 Ry :2P 001: 2P -378.142322379 Ry :3S 001: 3S -90.232027247 Ry :3PP001: 3P* -79.699172520 Ry :3P 001: 3P -74.275744596 Ry :3DD001: 3D* -55.806345245 Ry :3D 001: 3D -54.650338347 Ry :4S 001: 4S -16.877252972 Ry :4PP001: 4P* -13.049153370 Ry :4P 001: 4P -11.918989925 Ry :4DD001: 4D* -5.669223859 Ry :4D 001: 4D -5.477154107 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247756956 Ry :2S 002: 2S -59.169159935 Ry :2PP002: 2P* -50.871674021 Ry :2P 002: 2P -49.954225274 Ry :3S 002: 3S -5.840150829 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.858 0.000 0.000 -411.858 :1S 003: 1S -860.109784584 Ry :2S 003: 2S -108.242032026 Ry :2PP003: 2P* -96.598660494 Ry :2P 003: 2P -93.911365827 Ry :3S 003: 3S -12.997351997 Ry :3PP003: 3P* -9.086295358 Ry :3P 003: 3P -8.717213438 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568735 0.000000 485343.564492 485746.133227 :RTO002: 2 5.841757 0.000000 15302.879663 15308.721420 :RTO003: 3 41.037291 0.000000 36570.225275 36611.262566 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261175 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689612 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599415 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925191 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006931 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0006931 for atom 2 spin 1) 0.0003019 :BIG check (qbig,qrms,qtot) 0.231D-03 0.311D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11266 DISTAN 0.0000785 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002172 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9994 Expected 0.0049 Next 0.0055 All 0.9997 :INFO : Bounds 0.100D+00 0.200D+00 0.182D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.942 RED 0.999 PRED 0.005 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.550D-02 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.163D-03 ANGLE= 119.0 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.101D-02 ANGLE= 126.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261172 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.084 0.000 0.000 94.084 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.084 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.084000000 partial forces ------- BFA.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62784 *10**21 V / m**2 V20 TOT/SRF= -7.47193 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31392 0.00000 0.00000 4.31392 0.00000 0.00000 0.00000 4.31392 0.00000 0.00000 4.31392 0.00000 0.00000 0.00000 -8.62784 0.00000 0.00000 -8.62784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03776 *10**21 V / m**2 V20 TOT/SRF= 0.89873 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51888 0.00000 0.00000 -0.51888 0.00000 0.00000 0.00000 -0.51888 0.00000 0.00000 -0.51888 0.00000 0.00000 0.00000 1.03776 0.00000 0.00000 1.03776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98758 *10**21 V / m**2 V20 TOT/SRF= -0.85527 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49379 0.00000 0.00000 0.49379 0.00000 0.00000 0.00000 0.49379 0.00000 0.00000 0.49379 0.00000 0.00000 0.00000 -0.98758 0.00000 0.00000 -0.98758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.949 0.000 0.000 505.949 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985969E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728588E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800441E-03 :DEN : DENSITY INTEGRALS = -12243.035950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516240 -3.3516240 -3.3465594 -3.3465594 -3.3437789 :EIG00006: -3.3426823 -2.0038870 -2.0037476 -2.0036700 -2.0036700 :EIG00011: -2.0036558 -2.0036558 -2.0030041 -2.0029380 -2.0026161 :EIG00016: -2.0025318 -1.4592730 -0.3991654 -0.3562784 -0.3562784 :EIG00021: -0.3073087 -0.1707884 0.2060586 0.3169203 0.3314848 :EIG00026: 0.3314848 0.3795210 0.3923524 0.3923524 0.4762544 :EIG00031: 0.4850458 0.5276713 0.5408223 0.5408223 0.5722904 :EIG00036: 0.6226011 0.7287416 0.7390995 0.7390995 0.7964426 :EIG00041: 0.8581954 0.8920438 0.9173884 0.9656026 0.9656026 :EIG00046: 0.9799291 1.1266152 1.1266152 1.1381249 1.1575409 :EIG00051: 1.1853887 1.1858073 1.1883195 1.1883195 1.2399380 :EIG00056: 1.2399380 1.2903479 1.4066800 1.4066800 1.4821735 :EIG00061: 1.5310992 1.5606316 1.5681335 1.5759469 1.5759469 :EIG00066: 1.6393100 1.9016074 1.9039773 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322687 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417182 2.00000000 :BAN00029: 29 0.390236 0.440820 2.00000000 :BAN00030: 30 0.427826 0.482234 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448748 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648891 :BAN00034: 34 0.488085 0.554402 1.88056895 :BAN00035: 35 0.514039 0.614376 0.11912489 :BAN00036: 36 0.519321 0.643896 0.06382214 :BAN00037: 37 0.589455 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739099 0.00000000 :BAN00039: 39 0.705146 0.849419 0.00000000 :BAN00040: 40 0.772547 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576897 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138713 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946557 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583380444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324838449 Ry :2S 001: 2S -431.307610541 Ry :2PP001: 2P* -406.200242840 Ry :2P 001: 2P -378.142322276 Ry :3S 001: 3S -90.232027267 Ry :3PP001: 3P* -79.699172535 Ry :3P 001: 3P -74.275744616 Ry :3DD001: 3D* -55.806345247 Ry :3D 001: 3D -54.650338352 Ry :4S 001: 4S -16.877253091 Ry :4PP001: 4P* -13.049153490 Ry :4P 001: 4P -11.918990047 Ry :4DD001: 4D* -5.669223978 Ry :4D 001: 4D -5.477154226 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247758037 Ry :2S 002: 2S -59.169161004 Ry :2PP002: 2P* -50.871675102 Ry :2P 002: 2P -49.954226354 Ry :3S 002: 3S -5.840151338 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.863 0.000 0.000 -411.863 :1S 003: 1S -860.109783687 Ry :2S 003: 2S -108.242031317 Ry :2PP003: 2P* -96.598659734 Ry :2P 003: 2P -93.911365074 Ry :3S 003: 3S -12.997352221 Ry :3PP003: 3P* -9.086295586 Ry :3P 003: 3P -8.717213682 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568728 0.000000 485343.564474 485746.133201 :RTO002: 2 5.841754 0.000000 15302.879673 15308.721427 :RTO003: 3 41.037301 0.000000 36570.225257 36611.262558 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605125 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261172 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000821 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006960 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0006960 for atom 2 spin 1) 0.0003034 :BIG check (qbig,qrms,qtot) 0.232D-03 0.312D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11267 DISTAN 0.0000789 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002179 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 1.0042 Expected 0.0055 Next 0.0069 All 1.0034 :INFO : Bounds 0.997D-01 0.200D+00 0.145D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 1.004 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.997D-01 0.690D-02 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.167D-03 ANGLE= 99.5 DEGREES :DIRB : |BROYD|= 0.482D-04 |PRATT|= 0.101D-02 ANGLE= 96.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689604 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925207 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964006 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.086 0.000 0.000 94.086 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.086 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.086000000 partial forces ------- BFA.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62728 *10**21 V / m**2 V20 TOT/SRF= -7.47144 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31364 0.00000 0.00000 4.31364 0.00000 0.00000 0.00000 4.31364 0.00000 0.00000 4.31364 0.00000 0.00000 0.00000 -8.62728 0.00000 0.00000 -8.62728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52423E+00 :EFG002: EFG = 1.03746 *10**21 V / m**2 V20 TOT/SRF= 0.89847 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51873 0.00000 0.00000 -0.51873 0.00000 0.00000 0.00000 -0.51873 0.00000 0.00000 -0.51873 0.00000 0.00000 0.00000 1.03746 0.00000 0.00000 1.03746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98766 *10**21 V / m**2 V20 TOT/SRF= -0.85534 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49383 0.00000 0.00000 0.49383 0.00000 0.00000 0.00000 0.49383 0.00000 0.00000 0.49383 0.00000 0.00000 0.00000 -0.98766 0.00000 0.00000 -0.98766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.014 0.000 0.000 506.014 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986025E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728469E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800371E-03 :DEN : DENSITY INTEGRALS = -12243.035756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516243 -3.3516243 -3.3465597 -3.3465597 -3.3437786 :EIG00006: -3.3426820 -2.0038871 -2.0037477 -2.0036700 -2.0036700 :EIG00011: -2.0036557 -2.0036557 -2.0030042 -2.0029381 -2.0026160 :EIG00016: -2.0025317 -1.4592748 -0.3991669 -0.3562800 -0.3562800 :EIG00021: -0.3073090 -0.1707889 0.2060586 0.3169199 0.3314846 :EIG00026: 0.3314846 0.3795205 0.3923521 0.3923521 0.4762544 :EIG00031: 0.4850458 0.5276709 0.5408221 0.5408221 0.5722899 :EIG00036: 0.6226003 0.7287416 0.7390994 0.7390994 0.7964419 :EIG00041: 0.8581946 0.8920433 0.9173878 0.9656016 0.9656016 :EIG00046: 0.9799281 1.1266136 1.1266136 1.1381242 1.1575389 :EIG00051: 1.1853869 1.1858053 1.1883175 1.1883175 1.2399376 :EIG00056: 1.2399376 1.2903479 1.4066789 1.4066789 1.4821727 :EIG00061: 1.5310981 1.5606305 1.5681329 1.5759459 1.5759459 :EIG00066: 1.6393087 1.9016068 1.9039768 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322687 0.353556 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354969 0.417182 2.00000000 :BAN00029: 29 0.390236 0.440820 2.00000000 :BAN00030: 30 0.427826 0.482234 2.00000000 :BAN00031: 31 0.436534 0.508850 2.00000000 :BAN00032: 32 0.448748 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648941 :BAN00034: 34 0.488084 0.554402 1.88056906 :BAN00035: 35 0.514039 0.614375 0.11912618 :BAN00036: 36 0.519321 0.643896 0.06382324 :BAN00037: 37 0.589455 0.728742 0.00000000 :BAN00038: 38 0.597723 0.739099 0.00000000 :BAN00039: 39 0.705146 0.849418 0.00000000 :BAN00040: 40 0.772546 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952892 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071255 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576797 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138908 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946484 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583402031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324842666 Ry :2S 001: 2S -431.307614564 Ry :2PP001: 2P* -406.200246903 Ry :2P 001: 2P -378.142326325 Ry :3S 001: 3S -90.232030919 Ry :3PP001: 3P* -79.699176206 Ry :3P 001: 3P -74.275748266 Ry :3DD001: 3D* -55.806348950 Ry :3D 001: 3D -54.650342047 Ry :4S 001: 4S -16.877256116 Ry :4PP001: 4P* -13.049156483 Ry :4P 001: 4P -11.918993000 Ry :4DD001: 4D* -5.669226835 Ry :4D 001: 4D -5.477157069 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247757415 Ry :2S 002: 2S -59.169160758 Ry :2PP002: 2P* -50.871674807 Ry :2P 002: 2P -49.954226063 Ry :3S 002: 3S -5.840151416 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.900 0.000 0.000 -411.900 :1S 003: 1S -860.109784927 Ry :2S 003: 2S -108.242032056 Ry :2PP003: 2P* -96.598660555 Ry :2P 003: 2P -93.911365883 Ry :3S 003: 3S -12.997352252 Ry :3PP003: 3P* -9.086295614 Ry :3P 003: 3P -8.717213700 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568859 0.000000 485343.564603 485746.133462 :RTO002: 2 5.841756 0.000000 15302.879659 15308.721415 :RTO003: 3 41.037286 0.000000 36570.225270 36611.262556 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925046 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689604 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006942 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0006942 for atom 2 spin 1) 0.0003031 :BIG check (qbig,qrms,qtot) 0.231D-03 0.312D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11269 DISTAN 0.0000792 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002177 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 1.0013 Expected 0.0069 Next 0.0037 All 0.9992 :INFO : Bounds 0.998D-01 0.200D+00 0.268D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 1.001 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.998D-01 0.373D-02 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.172D-03 ANGLE= 76.8 DEGREES :DIRB : |BROYD|= 0.419D-04 |PRATT|= 0.101D-02 ANGLE= 72.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925196 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.114 0.000 0.000 94.114 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.114 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.114000000 partial forces ------- BFA.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62778 *10**21 V / m**2 V20 TOT/SRF= -7.47187 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31389 0.00000 0.00000 4.31389 0.00000 0.00000 0.00000 4.31389 0.00000 0.00000 4.31389 0.00000 0.00000 0.00000 -8.62778 0.00000 0.00000 -8.62778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52424E+00 :EFG002: EFG = 1.03764 *10**21 V / m**2 V20 TOT/SRF= 0.89862 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51882 0.00000 0.00000 -0.51882 0.00000 0.00000 0.00000 -0.51882 0.00000 0.00000 -0.51882 0.00000 0.00000 0.00000 1.03764 0.00000 0.00000 1.03764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98755 *10**21 V / m**2 V20 TOT/SRF= -0.85524 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49378 0.00000 0.00000 0.49378 0.00000 0.00000 0.00000 0.49378 0.00000 0.00000 0.49378 0.00000 0.00000 0.00000 -0.98755 0.00000 0.00000 -0.98755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.971 0.000 0.000 505.971 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985984E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728569E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800431E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800431E-03 :DEN : DENSITY INTEGRALS = -12243.035924 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516237 -3.3516237 -3.3465590 -3.3465590 -3.3437782 :EIG00006: -3.3426817 -2.0038865 -2.0037471 -2.0036694 -2.0036694 :EIG00011: -2.0036552 -2.0036552 -2.0030035 -2.0029374 -2.0026155 :EIG00016: -2.0025312 -1.4592738 -0.3991660 -0.3562791 -0.3562791 :EIG00021: -0.3073085 -0.1707883 0.2060587 0.3169204 0.3314851 :EIG00026: 0.3314851 0.3795211 0.3923526 0.3923526 0.4762548 :EIG00031: 0.4850462 0.5276716 0.5408226 0.5408226 0.5722906 :EIG00036: 0.6226008 0.7287418 0.7390998 0.7390998 0.7964425 :EIG00041: 0.8581952 0.8920438 0.9173884 0.9656022 0.9656022 :EIG00046: 0.9799287 1.1266146 1.1266146 1.1381249 1.1575401 :EIG00051: 1.1853880 1.1858065 1.1883186 1.1883186 1.2399380 :EIG00056: 1.2399380 1.2903480 1.4066796 1.4066796 1.4821733 :EIG00061: 1.5310988 1.5606313 1.5681335 1.5759466 1.5759466 :EIG00066: 1.6393096 1.9016072 1.9039772 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322687 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417183 2.00000000 :BAN00029: 29 0.390237 0.440820 2.00000000 :BAN00030: 30 0.427827 0.482234 2.00000000 :BAN00031: 31 0.436535 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648758 :BAN00034: 34 0.488085 0.554403 1.88056604 :BAN00035: 35 0.514040 0.614376 0.11912407 :BAN00036: 36 0.519321 0.643896 0.06382174 :BAN00037: 37 0.589456 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849418 0.00000000 :BAN00040: 40 0.772547 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071254 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576864 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4541 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138833 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946538 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583363608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324840635 Ry :2S 001: 2S -431.307612600 Ry :2PP001: 2P* -406.200244928 Ry :2P 001: 2P -378.142324354 Ry :3S 001: 3S -90.232029051 Ry :3PP001: 3P* -79.699174333 Ry :3P 001: 3P -74.275746399 Ry :3DD001: 3D* -55.806347069 Ry :3D 001: 3D -54.650340169 Ry :4S 001: 4S -16.877254488 Ry :4PP001: 4P* -13.049154871 Ry :4P 001: 4P -11.918991406 Ry :4DD001: 4D* -5.669225289 Ry :4D 001: 4D -5.477155530 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247756944 Ry :2S 002: 2S -59.169160053 Ry :2PP002: 2P* -50.871674126 Ry :2P 002: 2P -49.954225380 Ry :3S 002: 3S -5.840150861 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.876 0.000 0.000 -411.876 :1S 003: 1S -860.109783523 Ry :2S 003: 2S -108.242031026 Ry :2PP003: 2P* -96.598659468 Ry :2P 003: 2P -93.911364805 Ry :3S 003: 3S -12.997351641 Ry :3PP003: 3P* -9.086295008 Ry :3P 003: 3P -8.717213100 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568801 0.000000 485343.564554 485746.133355 :RTO002: 2 5.841756 0.000000 15302.879661 15308.721417 :RTO003: 3 41.037288 0.000000 36570.225261 36611.262549 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688607 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925196 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006927 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0006927 for atom 2 spin 1) 0.0003020 :BIG check (qbig,qrms,qtot) 0.231D-03 0.311D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11267 DISTAN 0.0000789 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002173 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9969 Expected 0.0037 Next 0.0019 All 0.9981 :INFO : Bounds 0.100D+00 0.200D+00 0.525D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.287 RED 0.997 PRED 0.004 NEXT 0.002 :INFO : DMIXM and Projections 0.100D+00 0.190D-02 :DIRP : |BROYD|= 0.904D-05 |PRATT|= 0.178D-03 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.368D-04 |PRATT|= 0.101D-02 ANGLE= 47.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2261115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599431 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925202 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.095 0.000 0.000 94.095 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.095 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.095000000 partial forces ------- BFA.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62771 *10**21 V / m**2 V20 TOT/SRF= -7.47181 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31385 0.00000 0.00000 4.31385 0.00000 0.00000 0.00000 4.31385 0.00000 0.00000 4.31385 0.00000 0.00000 0.00000 -8.62771 0.00000 0.00000 -8.62771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52423E+00 :EFG002: EFG = 1.03769 *10**21 V / m**2 V20 TOT/SRF= 0.89866 -0.02595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51884 0.00000 0.00000 -0.51884 0.00000 0.00000 0.00000 -0.51884 0.00000 0.00000 -0.51884 0.00000 0.00000 0.00000 1.03769 0.00000 0.00000 1.03769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.98754 *10**21 V / m**2 V20 TOT/SRF= -0.85524 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.49377 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 0.49377 0.00000 0.00000 0.49377 0.00000 0.00000 0.00000 -0.98754 0.00000 0.00000 -0.98754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.980 0.000 0.000 505.980 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985994E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2985994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800433E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800433E-03 :DEN : DENSITY INTEGRALS = -12243.035968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09937 -1.09937 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87450 -1.09937 -0.77513 v5,v5c,v5x -1.87450 -1.09937 -0.77513 :VZERX:v0,v0c,v0x -0.73587 0.00000 -0.73587 v5,v5c,v5x -0.73587 0.00000 -0.73587 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3516235 -3.3516235 -3.3465589 -3.3465589 -3.3437785 :EIG00006: -3.3426819 -2.0038865 -2.0037470 -2.0036694 -2.0036694 :EIG00011: -2.0036552 -2.0036552 -2.0030035 -2.0029374 -2.0026155 :EIG00016: -2.0025312 -1.4592733 -0.3991657 -0.3562787 -0.3562787 :EIG00021: -0.3073087 -0.1707884 0.2060587 0.3169204 0.3314849 :EIG00026: 0.3314849 0.3795211 0.3923524 0.3923524 0.4762547 :EIG00031: 0.4850461 0.5276717 0.5408224 0.5408224 0.5722907 :EIG00036: 0.6226010 0.7287418 0.7390997 0.7390997 0.7964424 :EIG00041: 0.8581952 0.8920437 0.9173883 0.9656023 0.9656023 :EIG00046: 0.9799290 1.1266150 1.1266150 1.1381247 1.1575406 :EIG00051: 1.1853883 1.1858070 1.1883191 1.1883191 1.2399380 :EIG00056: 1.2399380 1.2903481 1.4066797 1.4066797 1.4821732 :EIG00061: 1.5310989 1.5606313 1.5681334 1.5759467 1.5759467 :EIG00066: 1.6393098 1.9016071 1.9039770 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322687 0.353557 2.00000000 :BAN00027: 27 0.339069 0.383252 2.00000000 :BAN00028: 28 0.354970 0.417182 2.00000000 :BAN00029: 29 0.390236 0.440820 2.00000000 :BAN00030: 30 0.427826 0.482234 2.00000000 :BAN00031: 31 0.436534 0.508851 2.00000000 :BAN00032: 32 0.448749 0.527836 2.00000000 :BAN00033: 33 0.478090 0.554095 1.93648895 :BAN00034: 34 0.488085 0.554403 1.88056833 :BAN00035: 35 0.514040 0.614376 0.11912482 :BAN00036: 36 0.519321 0.643896 0.06382211 :BAN00037: 37 0.589456 0.728742 0.00000000 :BAN00038: 38 0.597724 0.739100 0.00000000 :BAN00039: 39 0.705147 0.849418 0.00000000 :BAN00040: 40 0.772547 0.899240 0.00000000 :BAN00041: 41 0.858195 0.952893 0.00000000 Energy to separate low and high energystates: 0.14560 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03169 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60513 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0393 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576846 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2261 0.0264 2.1213 4.3015 0.0000 1.3057 1.2916 1.1791 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3090 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1552 0.4540 0.0202 0.3764 :VZZ002: EFG INSIDE SPHERE 2 = 1.138713 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576410.0190 0.0105 0.5283 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3470 1.5599 0.3384 0.0583 0.4385 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.946539 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.583363029 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324839407 Ry :2S 001: 2S -431.307611434 Ry :2PP001: 2P* -406.200243747 Ry :2P 001: 2P -378.142323178 Ry :3S 001: 3S -90.232028023 Ry :3PP001: 3P* -79.699173298 Ry :3P 001: 3P -74.275745372 Ry :3DD001: 3D* -55.806346022 Ry :3D 001: 3D -54.650339124 Ry :4S 001: 4S -16.877253665 Ry :4PP001: 4P* -13.049154057 Ry :4P 001: 4P -11.918990604 Ry :4DD001: 4D* -5.669224515 Ry :4D 001: 4D -5.477154760 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247756994 Ry :2S 002: 2S -59.169159991 Ry :2PP002: 2P* -50.871674076 Ry :2P 002: 2P -49.954225329 Ry :3S 002: 3S -5.840150839 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.881 0.000 0.000 -411.881 :1S 003: 1S -860.109783722 Ry :2S 003: 2S -108.242031140 Ry :2PP003: 2P* -96.598659597 Ry :2P 003: 2P -93.911364931 Ry :3S 003: 3S -12.997351620 Ry :3PP003: 3P* -9.086294987 Ry :3P 003: 3P -8.717213078 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.568755 0.000000 485343.564512 485746.133267 :RTO002: 2 5.841758 0.000000 15302.879662 15308.721420 :RTO003: 3 41.037286 0.000000 36570.225239 36611.262525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2192760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0605103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925052 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2261115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599431 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925202 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DIS : CHARGE DISTANCE ( 0.0006917 for atom 2 spin 1) 0.0003019 :BIG check (qbig,qrms,qtot) 0.231D-03 0.311D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11267 DISTAN 0.0000785 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0002167 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9965 Expected 0.0019 Next 0.3120 All 0.9970 :INFO : Bounds 0.100D+00 0.200D+00 0.321D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.896 RED 0.996 PRED 0.002 NEXT 0.312 :INFO : DMIXM and Projections 0.100D+00 0.312D+00 :DIRP : |BROYD|= 0.179D-02 |PRATT|= 0.203D-03 ANGLE= 30.3 DEGREES :DIRB : |BROYD|= 0.630D-02 |PRATT|= 0.101D-02 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2256261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600261 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926288 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.964005 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.099 0.000 0.000 94.099 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.099 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.099000000 partial forces ------- BFA.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62594 *10**21 V / m**2 V20 TOT/SRF= -7.47028 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31297 0.00000 0.00000 4.31297 0.00000 0.00000 0.00000 4.31297 0.00000 0.00000 4.31297 0.00000 0.00000 0.00000 -8.62594 0.00000 0.00000 -8.62594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52419E+00 :EFG002: EFG = 1.04859 *10**21 V / m**2 V20 TOT/SRF= 0.90810 -0.02597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52429 0.00000 0.00000 -0.52429 0.00000 0.00000 0.00000 -0.52429 0.00000 0.00000 -0.52429 0.00000 0.00000 0.00000 1.04859 0.00000 0.00000 1.04859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.97959 *10**21 V / m**2 V20 TOT/SRF= -0.84835 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48980 0.00000 0.00000 0.48980 0.00000 0.00000 0.00000 0.48980 0.00000 0.00000 0.48980 0.00000 0.00000 0.00000 -0.97959 0.00000 0.00000 -0.97959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.223 0.000 0.000 506.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987112E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987112E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728622E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801549E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801549E-03 :DEN : DENSITY INTEGRALS = -12243.046988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79213 -0.79213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09932 -1.09932 :VZERO:v0,v0c,v0x -1.53617 -0.79213 -0.74403 v5,v5c,v5x -1.53617 -0.79213 -0.74403 :VZERY:v0,v0c,v0x -1.87445 -1.09932 -0.77513 v5,v5c,v5x -1.87445 -1.09932 -0.77513 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515018 -3.3515018 -3.3464365 -3.3464365 -3.3437201 :EIG00006: -3.3426234 -2.0038432 -2.0037038 -2.0036306 -2.0036306 :EIG00011: -2.0036163 -2.0036163 -2.0029603 -2.0028942 -2.0025782 :EIG00016: -2.0024940 -1.4592448 -0.3991496 -0.3562567 -0.3562567 :EIG00021: -0.3073067 -0.1707769 0.2060651 0.3169657 0.3315157 :EIG00026: 0.3315157 0.3796030 0.3923684 0.3923684 0.4762967 :EIG00031: 0.4850979 0.5277823 0.5408655 0.5408655 0.5724027 :EIG00036: 0.6226075 0.7287608 0.7391317 0.7391317 0.7964379 :EIG00041: 0.8582065 0.8920586 0.9174200 0.9656088 0.9656088 :EIG00046: 0.9799392 1.1266432 1.1266432 1.1381232 1.1575721 :EIG00051: 1.1854185 1.1858411 1.1883491 1.1883491 1.2399461 :EIG00056: 1.2399461 1.2903541 1.4066923 1.4066923 1.4821754 :EIG00061: 1.5311102 1.5606314 1.5681499 1.5759586 1.5759586 :EIG00066: 1.6393332 1.9015930 1.9039649 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322716 0.353559 2.00000000 :BAN00027: 27 0.339101 0.383271 2.00000000 :BAN00028: 28 0.355002 0.417218 2.00000000 :BAN00029: 29 0.390255 0.440894 2.00000000 :BAN00030: 30 0.427871 0.482287 2.00000000 :BAN00031: 31 0.436568 0.508870 2.00000000 :BAN00032: 32 0.448796 0.527947 2.00000000 :BAN00033: 33 0.478146 0.554131 1.93650701 :BAN00034: 34 0.488138 0.554443 1.88059984 :BAN00035: 35 0.514100 0.614412 0.11910263 :BAN00036: 36 0.519387 0.643931 0.06379052 :BAN00037: 37 0.589538 0.728761 0.00000000 :BAN00038: 38 0.597801 0.739132 0.00000000 :BAN00039: 39 0.705186 0.849427 0.00000000 :BAN00040: 40 0.772560 0.899253 0.00000000 :BAN00041: 41 0.858207 0.952900 0.00000000 Energy to separate low and high energystates: 0.14561 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.574880 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3056 1.2912 1.1789 2.4497 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.118953 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793425 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5600 0.3384 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.948145 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580138837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324756570 Ry :2S 001: 2S -431.307531537 Ry :2PP001: 2P* -406.200163128 Ry :2P 001: 2P -378.142242796 Ry :3S 001: 3S -90.231955161 Ry :3PP001: 3P* -79.699100081 Ry :3P 001: 3P -74.275672563 Ry :3DD001: 3D* -55.806272172 Ry :3D 001: 3D -54.650265411 Ry :4S 001: 4S -16.877193736 Ry :4PP001: 4P* -13.049094848 Ry :4P 001: 4P -11.918932268 Ry :4DD001: 4D* -5.669168410 Ry :4D 001: 4D -5.477098984 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247624769 Ry :2S 002: 2S -59.169009267 Ry :2PP002: 2P* -50.871524649 Ry :2P 002: 2P -49.954075805 Ry :3S 002: 3S -5.840044017 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.982 0.000 0.000 -411.982 :1S 003: 1S -860.109749633 Ry :2S 003: 2S -108.241995566 Ry :2PP003: 2P* -96.598624593 Ry :2P 003: 2P -93.911329842 Ry :3S 003: 3S -12.997309028 Ry :3PP003: 3P* -9.086252720 Ry :3P 003: 3P -8.717170832 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566679 0.000000 485343.561965 485746.128645 :RTO002: 2 5.841941 0.000000 15302.878937 15308.720879 :RTO003: 3 41.036722 0.000000 36570.221696 36611.258418 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2201236 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2256261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600261 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926288 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0001167 for atom 1 spin 1) 0.0000602 :BIG check (qbig,qrms,qtot) 0.389D-04 0.475D-04 0.602D-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 17.11216 DISTAN 0.0000356 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0000571 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.3711 Expected 0.3120 Next 0.9970 All 0.2732 :INFO : Bounds 0.200D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.711 RED 0.371 PRED 0.312 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.884D-04 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.276D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2256681 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926251 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.241 0.000 0.000 94.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.241000000 partial forces ------- BFA.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62578 *10**21 V / m**2 V20 TOT/SRF= -7.47014 -0.04363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31289 0.00000 0.00000 4.31289 0.00000 0.00000 0.00000 4.31289 0.00000 0.00000 4.31289 0.00000 0.00000 0.00000 -8.62578 0.00000 0.00000 -8.62578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52420E+00 :EFG002: EFG = 1.05029 *10**21 V / m**2 V20 TOT/SRF= 0.90958 -0.02597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52515 0.00000 0.00000 -0.52515 0.00000 0.00000 0.00000 -0.52515 0.00000 0.00000 -0.52515 0.00000 0.00000 0.00000 1.05029 0.00000 0.00000 1.05029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.97782 *10**21 V / m**2 V20 TOT/SRF= -0.84682 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48891 0.00000 0.00000 0.48891 0.00000 0.00000 0.00000 0.48891 0.00000 0.00000 0.48891 0.00000 0.00000 0.00000 -0.97782 0.00000 0.00000 -0.97782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.154 0.000 0.000 506.154 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987111E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987111E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728863E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3728863E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801479E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801479E-03 :DEN : DENSITY INTEGRALS = -12243.045735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79214 -0.79214 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53617 -0.79214 -0.74403 v5,v5c,v5x -1.53617 -0.79214 -0.74403 :VZERY:v0,v0c,v0x -1.87446 -1.09933 -0.77513 v5,v5c,v5x -1.87446 -1.09933 -0.77513 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515062 -3.3515062 -3.3464410 -3.3464410 -3.3437308 :EIG00006: -3.3426342 -2.0038440 -2.0037046 -2.0036314 -2.0036314 :EIG00011: -2.0036172 -2.0036172 -2.0029611 -2.0028950 -2.0025791 :EIG00016: -2.0024949 -1.4592513 -0.3991536 -0.3562616 -0.3562616 :EIG00021: -0.3073049 -0.1707763 0.2060657 0.3169654 0.3315132 :EIG00026: 0.3315132 0.3796018 0.3923682 0.3923682 0.4762916 :EIG00031: 0.4850916 0.5277795 0.5408613 0.5408613 0.5724001 :EIG00036: 0.6226068 0.7287615 0.7391296 0.7391296 0.7964386 :EIG00041: 0.8582049 0.8920566 0.9174195 0.9656078 0.9656078 :EIG00046: 0.9799371 1.1266371 1.1266371 1.1381227 1.1575649 :EIG00051: 1.1854120 1.1858336 1.1883421 1.1883421 1.2399467 :EIG00056: 1.2399467 1.2903546 1.4066898 1.4066898 1.4821754 :EIG00061: 1.5311088 1.5606307 1.5681507 1.5759555 1.5759555 :EIG00066: 1.6393299 1.9015932 1.9039653 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322714 0.353560 2.00000000 :BAN00027: 27 0.339099 0.383271 2.00000000 :BAN00028: 28 0.355001 0.417215 2.00000000 :BAN00029: 29 0.390255 0.440892 2.00000000 :BAN00030: 30 0.427868 0.482281 2.00000000 :BAN00031: 31 0.436565 0.508869 2.00000000 :BAN00032: 32 0.448793 0.527945 2.00000000 :BAN00033: 33 0.478140 0.554128 1.93651258 :BAN00034: 34 0.488133 0.554439 1.88060632 :BAN00035: 35 0.514094 0.614410 0.11909763 :BAN00036: 36 0.519385 0.643929 0.06378347 :BAN00037: 37 0.589533 0.728761 0.00000000 :BAN00038: 38 0.597797 0.739130 0.00000000 :BAN00039: 39 0.705184 0.849426 0.00000000 :BAN00040: 40 0.772559 0.899252 0.00000000 :BAN00041: 41 0.858205 0.952899 0.00000000 Energy to separate low and high energystates: 0.14561 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03174 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3732 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1848 0.3390 0.1993 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.574989 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3057 1.2912 1.1789 2.4498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.116877 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793410 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5600 0.3384 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.948044 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580319786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324777763 Ry :2S 001: 2S -431.307551556 Ry :2PP001: 2P* -406.200183406 Ry :2P 001: 2P -378.142262986 Ry :3S 001: 3S -90.231972778 Ry :3PP001: 3P* -79.699117819 Ry :3P 001: 3P -74.275690168 Ry :3DD001: 3D* -55.806290119 Ry :3D 001: 3D -54.650283313 Ry :4S 001: 4S -16.877207563 Ry :4PP001: 4P* -13.049108487 Ry :4P 001: 4P -11.918945673 Ry :4DD001: 4D* -5.669181243 Ry :4D 001: 4D -5.477111732 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247638337 Ry :2S 002: 2S -59.169021254 Ry :2PP002: 2P* -50.871536921 Ry :2P 002: 2P -49.954088051 Ry :3S 002: 3S -5.840050943 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.944 0.000 0.000 -411.944 :1S 003: 1S -860.109750507 Ry :2S 003: 2S -108.241997082 Ry :2PP003: 2P* -96.598626017 Ry :2P 003: 2P -93.911331279 Ry :3S 003: 3S -12.997310143 Ry :3PP003: 3P* -9.086253778 Ry :3P 003: 3P -8.717171860 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567309 0.000000 485343.562747 485746.130055 :RTO002: 2 5.841938 0.000000 15302.879028 15308.720965 :RTO003: 3 41.036707 0.000000 36570.222142 36611.258849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2256681 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0690466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926251 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000237 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0001011 for atom 1 spin 1) 0.0000411 :BIG check (qbig,qrms,qtot) 0.337D-04 0.360D-04 0.411D-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 17.11221 DISTAN 0.0000319 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0000496 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 0.8821 Expected 0.9970 Next 0.7174 All 0.8710 :INFO : Bounds 0.115D+00 0.200D+00 0.139D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.535 RED 0.882 PRED 0.997 NEXT 0.717 :INFO : DMIXM and Projections 0.115D+00 0.717D+00 :DIRP : |BROYD|= 0.386D-03 |PRATT|= 0.875D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.275D-03 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2257349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926250 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.210 0.000 0.000 94.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.210000000 partial forces ------- BFA.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62466 *10**21 V / m**2 V20 TOT/SRF= -7.46917 -0.04362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31233 0.00000 0.00000 4.31233 0.00000 0.00000 0.00000 4.31233 0.00000 0.00000 4.31233 0.00000 0.00000 0.00000 -8.62466 0.00000 0.00000 -8.62466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52420E+00 :EFG002: EFG = 1.05745 *10**21 V / m**2 V20 TOT/SRF= 0.91578 -0.02597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52873 0.00000 0.00000 -0.52873 0.00000 0.00000 0.00000 -0.52873 0.00000 0.00000 -0.52873 0.00000 0.00000 0.00000 1.05745 0.00000 0.00000 1.05745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.96954 *10**21 V / m**2 V20 TOT/SRF= -0.83964 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48477 0.00000 0.00000 0.48477 0.00000 0.00000 0.00000 0.48477 0.00000 0.00000 0.48477 0.00000 0.00000 0.00000 -0.96954 0.00000 0.00000 -0.96954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.891 0.000 0.000 505.891 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987333E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729797E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801365E-03 :DEN : DENSITY INTEGRALS = -12243.043529 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79215 -0.79215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53619 -0.79215 -0.74404 v5,v5c,v5x -1.53619 -0.79215 -0.74404 :VZERY:v0,v0c,v0x -1.87447 -1.09933 -0.77514 v5,v5c,v5x -1.87447 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514877 -3.3514877 -3.3464225 -3.3464225 -3.3437431 :EIG00006: -3.3426465 -2.0038423 -2.0037029 -2.0036310 -2.0036310 :EIG00011: -2.0036167 -2.0036167 -2.0029596 -2.0028935 -2.0025790 :EIG00016: -2.0024947 -1.4592738 -0.3991681 -0.3562795 -0.3562795 :EIG00021: -0.3072972 -0.1707723 0.2060703 0.3169777 0.3315167 :EIG00026: 0.3315167 0.3796218 0.3923741 0.3923741 0.4762896 :EIG00031: 0.4850896 0.5277997 0.5408634 0.5408634 0.5724222 :EIG00036: 0.6226031 0.7287687 0.7391323 0.7391323 0.7964404 :EIG00041: 0.8582004 0.8920556 0.9174282 0.9656046 0.9656046 :EIG00046: 0.9799280 1.1266165 1.1266165 1.1381224 1.1575405 :EIG00051: 1.1853918 1.1858087 1.1883187 1.1883187 1.2399509 :EIG00056: 1.2399509 1.2903572 1.4066826 1.4066826 1.4821764 :EIG00061: 1.5311055 1.5606276 1.5681599 1.5759460 1.5759460 :EIG00066: 1.6393216 1.9015928 1.9039658 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322717 0.353565 2.00000000 :BAN00027: 27 0.339104 0.383277 2.00000000 :BAN00028: 28 0.355006 0.417221 2.00000000 :BAN00029: 29 0.390261 0.440906 2.00000000 :BAN00030: 30 0.427875 0.482280 2.00000000 :BAN00031: 31 0.436569 0.508871 2.00000000 :BAN00032: 32 0.448798 0.527965 2.00000000 :BAN00033: 33 0.478141 0.554129 1.93652736 :BAN00034: 34 0.488134 0.554442 1.88062903 :BAN00035: 35 0.514097 0.614413 0.11908305 :BAN00036: 36 0.519399 0.643932 0.06376057 :BAN00037: 37 0.589543 0.728769 0.00000000 :BAN00038: 38 0.597806 0.739132 0.00000000 :BAN00039: 39 0.705191 0.849423 0.00000000 :BAN00040: 40 0.772555 0.899250 0.00000000 :BAN00041: 41 0.858200 0.952896 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1847 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.574969 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3057 1.2911 1.1788 2.4499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.107161 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5600 0.3384 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.948083 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580159529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324843573 Ry :2S 001: 2S -431.307613899 Ry :2PP001: 2P* -406.200246504 Ry :2P 001: 2P -378.142325828 Ry :3S 001: 3S -90.232028160 Ry :3PP001: 3P* -79.699173551 Ry :3P 001: 3P -74.275745510 Ry :3DD001: 3D* -55.806346453 Ry :3D 001: 3D -54.650339516 Ry :4S 001: 4S -16.877251866 Ry :4PP001: 4P* -13.049152234 Ry :4P 001: 4P -11.918988734 Ry :4DD001: 4D* -5.669222615 Ry :4D 001: 4D -5.477152857 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247642000 Ry :2S 002: 2S -59.169017196 Ry :2PP002: 2P* -50.871533879 Ry :2P 002: 2P -49.954084920 Ry :3S 002: 3S -5.840042574 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.797 0.000 0.000 -411.797 :1S 003: 1S -860.109751071 Ry :2S 003: 2S -108.241999682 Ry :2PP003: 2P* -96.598628369 Ry :2P 003: 2P -93.911333666 Ry :3S 003: 3S -12.997310096 Ry :3PP003: 3P* -9.086253560 Ry :3P 003: 3P -8.717171523 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.569704 0.000000 485343.565033 485746.134737 :RTO002: 2 5.841931 0.000000 15302.879067 15308.720998 :RTO003: 3 41.036632 0.000000 36570.223325 36611.259957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689512 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599686 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2257349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926250 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000273 :DIS : CHARGE DISTANCE ( 0.0000367 for atom 1 spin 1) 0.0000305 :BIG check (qbig,qrms,qtot) 0.122D-04 0.217D-04 0.305D-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 17.11231 DISTAN 0.0000212 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0000289 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.6245 Expected 0.7174 Next 0.5494 All 0.5908 :INFO : Bounds 0.200D+00 0.200D+00 0.182D+00 0.182D+00 :DIRM : MEMORY 8/8 RESCALE 4.329 RED 0.624 PRED 0.717 NEXT 0.549 :INFO : DMIXM and Projections 0.182D+00 0.549D+00 :DIRP : |BROYD|= 0.370D-03 |PRATT|= 0.876D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.256D-03 ANGLE= 14.9 DEGREES MSEC1 MIXING SCHEME WITH 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926004 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.094 0.000 0.000 94.094 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.094 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.094000000 partial forces ------- BFA.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62406 *10**21 V / m**2 V20 TOT/SRF= -7.46866 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31203 0.00000 0.00000 4.31203 0.00000 0.00000 0.00000 4.31203 0.00000 0.00000 4.31203 0.00000 0.00000 0.00000 -8.62406 0.00000 0.00000 -8.62406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05859 *10**21 V / m**2 V20 TOT/SRF= 0.91676 -0.02597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52929 0.00000 0.00000 -0.52929 0.00000 0.00000 0.00000 -0.52929 0.00000 0.00000 -0.52929 0.00000 0.00000 0.00000 1.05859 0.00000 0.00000 1.05859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96408 *10**21 V / m**2 V20 TOT/SRF= -0.83492 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48204 0.00000 0.00000 0.48204 0.00000 0.00000 0.00000 0.48204 0.00000 0.00000 0.48204 0.00000 0.00000 0.00000 -0.96408 0.00000 0.00000 -0.96408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.806 0.000 0.000 505.806 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987322E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730620E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801043E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801043E-03 :DEN : DENSITY INTEGRALS = -12243.041158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514954 -3.3514954 -3.3464302 -3.3464302 -3.3437547 :EIG00006: -3.3426581 -2.0038505 -2.0037111 -2.0036394 -2.0036394 :EIG00011: -2.0036251 -2.0036251 -2.0029679 -2.0029018 -2.0025874 :EIG00016: -2.0025031 -1.4592862 -0.3991755 -0.3562881 -0.3562881 :EIG00021: -0.3072948 -0.1707728 0.2060724 0.3169763 0.3315142 :EIG00026: 0.3315142 0.3796194 0.3923743 0.3923743 0.4762849 :EIG00031: 0.4850832 0.5277931 0.5408591 0.5408591 0.5724172 :EIG00036: 0.6226044 0.7287701 0.7391304 0.7391304 0.7964424 :EIG00041: 0.8581990 0.8920542 0.9174277 0.9656038 0.9656038 :EIG00046: 0.9799260 1.1266057 1.1266057 1.1381240 1.1575271 :EIG00051: 1.1853796 1.1857942 1.1883051 1.1883051 1.2399524 :EIG00056: 1.2399524 1.2903601 1.4066780 1.4066780 1.4821768 :EIG00061: 1.5311032 1.5606268 1.5681623 1.5759418 1.5759418 :EIG00066: 1.6393164 1.9015955 1.9039679 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322715 0.353567 2.00000000 :BAN00027: 27 0.339102 0.383277 2.00000000 :BAN00028: 28 0.355005 0.417218 2.00000000 :BAN00029: 29 0.390261 0.440902 2.00000000 :BAN00030: 30 0.427873 0.482273 2.00000000 :BAN00031: 31 0.436567 0.508872 2.00000000 :BAN00032: 32 0.448795 0.527958 2.00000000 :BAN00033: 33 0.478135 0.554126 1.93653151 :BAN00034: 34 0.488128 0.554438 1.88063187 :BAN00035: 35 0.514091 0.614412 0.11908037 :BAN00036: 36 0.519396 0.643930 0.06375625 :BAN00037: 37 0.589537 0.728770 0.00000000 :BAN00038: 38 0.597800 0.739130 0.00000000 :BAN00039: 39 0.705189 0.849423 0.00000000 :BAN00040: 40 0.772554 0.899250 0.00000000 :BAN00041: 41 0.858199 0.952895 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03174 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1847 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575179 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3057 1.2911 1.1788 2.4499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.105879 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5600 0.3384 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.947850 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580558738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324878479 Ry :2S 001: 2S -431.307647886 Ry :2PP001: 2P* -406.200280721 Ry :2P 001: 2P -378.142359971 Ry :3S 001: 3S -90.232059893 Ry :3PP001: 3P* -79.699205401 Ry :3P 001: 3P -74.275777219 Ry :3DD001: 3D* -55.806378506 Ry :3D 001: 3D -54.650371523 Ry :4S 001: 4S -16.877278593 Ry :4PP001: 4P* -13.049178651 Ry :4P 001: 4P -11.919014785 Ry :4DD001: 4D* -5.669247685 Ry :4D 001: 4D -5.477177785 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247658423 Ry :2S 002: 2S -59.169032039 Ry :2PP002: 2P* -50.871549050 Ry :2P 002: 2P -49.954100062 Ry :3S 002: 3S -5.840052154 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.759 0.000 0.000 -411.759 :1S 003: 1S -860.109755210 Ry :2S 003: 2S -108.242006402 Ry :2PP003: 2P* -96.598634614 Ry :2P 003: 2P -93.911339977 Ry :3S 003: 3S -12.997319320 Ry :3PP003: 3P* -9.086262617 Ry :3P 003: 3P -8.717180546 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.571156 0.000000 485343.565989 485746.137145 :RTO002: 2 5.841920 0.000000 15302.879079 15308.720999 :RTO003: 3 41.036761 0.000000 36570.224930 36611.261691 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689596 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926004 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000553 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DIS : CHARGE DISTANCE ( 0.0000553 for atom 2 spin 1) 0.0000350 :BIG check (qbig,qrms,qtot) 0.184D-04 0.274D-04 0.350D-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 17.11254 DISTAN 0.0000084 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0000160 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 0.4800 Expected 0.5494 Next 0.2197 All 0.5363 :INFO : Bounds 0.339D+00 0.200D+00 0.455D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.247 RED 0.480 PRED 0.549 NEXT 0.220 :INFO : DMIXM and Projections 0.200D+00 0.220D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.374D-04 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.150D-03 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.047 0.000 0.000 94.047 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.047 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.047000000 partial forces ------- BFA.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62378 *10**21 V / m**2 V20 TOT/SRF= -7.46841 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31189 0.00000 0.00000 4.31189 0.00000 0.00000 0.00000 4.31189 0.00000 0.00000 4.31189 0.00000 0.00000 0.00000 -8.62378 0.00000 0.00000 -8.62378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05634 *10**21 V / m**2 V20 TOT/SRF= 0.91482 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52817 0.00000 0.00000 -0.52817 0.00000 0.00000 0.00000 -0.52817 0.00000 0.00000 -0.52817 0.00000 0.00000 0.00000 1.05634 0.00000 0.00000 1.05634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96201 *10**21 V / m**2 V20 TOT/SRF= -0.83312 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48100 0.00000 0.00000 0.48100 0.00000 0.00000 0.00000 0.48100 0.00000 0.00000 0.48100 0.00000 0.00000 0.00000 -0.96201 0.00000 0.00000 -0.96201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.868 0.000 0.000 505.868 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987412E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730956E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800990E-03 :DEN : DENSITY INTEGRALS = -12243.042834 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514862 -3.3514862 -3.3464210 -3.3464210 -3.3437390 :EIG00006: -3.3426424 -2.0038500 -2.0037106 -2.0036393 -2.0036393 :EIG00011: -2.0036251 -2.0036251 -2.0029675 -2.0029014 -2.0025874 :EIG00016: -2.0025031 -1.4592801 -0.3991714 -0.3562828 -0.3562828 :EIG00021: -0.3072956 -0.1707728 0.2060737 0.3169784 0.3315194 :EIG00026: 0.3315194 0.3796246 0.3923766 0.3923766 0.4762940 :EIG00031: 0.4850939 0.5277993 0.5408667 0.5408667 0.5724245 :EIG00036: 0.6226076 0.7287713 0.7391351 0.7391351 0.7964431 :EIG00041: 0.8582024 0.8920585 0.9174303 0.9656063 0.9656063 :EIG00046: 0.9799296 1.1266125 1.1266125 1.1381269 1.1575344 :EIG00051: 1.1853864 1.1858016 1.1883121 1.1883121 1.2399535 :EIG00056: 1.2399535 1.2903621 1.4066811 1.4066811 1.4821783 :EIG00061: 1.5311058 1.5606289 1.5681642 1.5759464 1.5759464 :EIG00066: 1.6393213 1.9015972 1.9039686 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322720 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355009 0.417224 2.00000000 :BAN00029: 29 0.390264 0.440909 2.00000000 :BAN00030: 30 0.427878 0.482284 2.00000000 :BAN00031: 31 0.436572 0.508875 2.00000000 :BAN00032: 32 0.448801 0.527964 2.00000000 :BAN00033: 33 0.478145 0.554132 1.93652461 :BAN00034: 34 0.488137 0.554445 1.88062240 :BAN00035: 35 0.514100 0.614417 0.11908745 :BAN00036: 36 0.519400 0.643935 0.06376554 :BAN00037: 37 0.589546 0.728771 0.00000000 :BAN00038: 38 0.597809 0.739135 0.00000000 :BAN00039: 39 0.705193 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858202 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071356 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1847 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575052 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3057 1.2911 1.1788 2.4498 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.108069 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793412 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5600 0.3384 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.947949 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580258509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324851333 Ry :2S 001: 2S -431.307623244 Ry :2PP001: 2P* -406.200255558 Ry :2P 001: 2P -378.142334987 Ry :3S 001: 3S -90.232039953 Ry :3PP001: 3P* -79.699185227 Ry :3P 001: 3P -74.275757296 Ry :3DD001: 3D* -55.806357931 Ry :3D 001: 3D -54.650351033 Ry :4S 001: 4S -16.877264845 Ry :4PP001: 4P* -13.049165159 Ry :4P 001: 4P -11.919001622 Ry :4DD001: 4D* -5.669235258 Ry :4D 001: 4D -5.477165468 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247639694 Ry :2S 002: 2S -59.169013053 Ry :2PP002: 2P* -50.871529991 Ry :2P 002: 2P -49.954081012 Ry :3S 002: 3S -5.840040127 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.799 0.000 0.000 -411.799 :1S 003: 1S -860.109749092 Ry :2S 003: 2S -108.242001562 Ry :2PP003: 2P* -96.598629484 Ry :2P 003: 2P -93.911334888 Ry :3S 003: 3S -12.997319015 Ry :3PP003: 3P* -9.086262332 Ry :3P 003: 3P -8.717180340 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570774 0.000000 485343.564645 485746.135419 :RTO002: 2 5.841930 0.000000 15302.878889 15308.720819 :RTO003: 3 41.036840 0.000000 36570.225203 36611.262042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DIS : CHARGE DISTANCE ( 0.0000252 for atom 2 spin 1) 0.0000156 :BIG check (qbig,qrms,qtot) 0.840D-05 0.124D-04 0.156D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11264 DISTAN 0.0000018 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0000064 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.3207 Expected 0.2197 Next 0.3665 All 0.3915 :INFO : Bounds 0.400D+00 0.200D+00 0.273D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.288 RED 0.321 PRED 0.220 NEXT 0.367 :INFO : DMIXM and Projections 0.200D+00 0.367D+00 :DIRP : |BROYD|= 0.983D-05 |PRATT|= 0.802D-05 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.327D-04 |PRATT|= 0.589D-04 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258671 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689520 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.069 0.000 0.000 94.069 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.069 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.069000000 partial forces ------- BFA.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62382 *10**21 V / m**2 V20 TOT/SRF= -7.46845 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31191 0.00000 0.00000 4.31191 0.00000 0.00000 0.00000 4.31191 0.00000 0.00000 4.31191 0.00000 0.00000 0.00000 -8.62382 0.00000 0.00000 -8.62382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05631 *10**21 V / m**2 V20 TOT/SRF= 0.91479 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52815 0.00000 0.00000 -0.52815 0.00000 0.00000 0.00000 -0.52815 0.00000 0.00000 -0.52815 0.00000 0.00000 0.00000 1.05631 0.00000 0.00000 1.05631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96195 *10**21 V / m**2 V20 TOT/SRF= -0.83307 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48097 0.00000 0.00000 0.48097 0.00000 0.00000 0.00000 0.48097 0.00000 0.00000 0.48097 0.00000 0.00000 0.00000 -0.96195 0.00000 0.00000 -0.96195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.856 0.000 0.000 505.856 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987414E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730998E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800998E-03 :DEN : DENSITY INTEGRALS = -12243.042823 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514886 -3.3514886 -3.3464234 -3.3464234 -3.3437414 :EIG00006: -3.3426448 -2.0038488 -2.0037094 -2.0036381 -2.0036381 :EIG00011: -2.0036239 -2.0036239 -2.0029663 -2.0029002 -2.0025862 :EIG00016: -2.0025019 -1.4592796 -0.3991710 -0.3562825 -0.3562825 :EIG00021: -0.3072952 -0.1707724 0.2060736 0.3169777 0.3315185 :EIG00026: 0.3315185 0.3796231 0.3923764 0.3923764 0.4762926 :EIG00031: 0.4850923 0.5277973 0.5408654 0.5408654 0.5724224 :EIG00036: 0.6226076 0.7287712 0.7391345 0.7391345 0.7964434 :EIG00041: 0.8582024 0.8920582 0.9174297 0.9656064 0.9656064 :EIG00046: 0.9799297 1.1266129 1.1266129 1.1381268 1.1575351 :EIG00051: 1.1853869 1.1858023 1.1883127 1.1883127 1.2399536 :EIG00056: 1.2399536 1.2903620 1.4066815 1.4066815 1.4821786 :EIG00061: 1.5311060 1.5606294 1.5681640 1.5759465 1.5759465 :EIG00066: 1.6393215 1.9015975 1.9039687 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482282 2.00000000 :BAN00031: 31 0.436571 0.508875 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478143 0.554131 1.93652543 :BAN00034: 34 0.488136 0.554444 1.88062302 :BAN00035: 35 0.514098 0.614416 0.11908681 :BAN00036: 36 0.519399 0.643934 0.06376474 :BAN00037: 37 0.589544 0.728771 0.00000000 :BAN00038: 38 0.597807 0.739134 0.00000000 :BAN00039: 39 0.705193 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858202 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60519 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2048 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3213 0.1847 0.3390 0.1994 0.4034 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.575094 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3057 1.2911 1.1788 2.4499 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.108040 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793407 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0481 0.0000 2.0047 2.0050 2.0040 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3471 1.5600 0.3384 0.0583 0.4386 0.0101 0.4671 :VZZ003: EFG INSIDE SPHERE 3 = -0.947918 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580280885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5135245707 = 25.4381665261 sum_i Sigma_oo(i)*n(i)/2= 78.7902126323 *n/2= 78.8313343362 :EORB -0.634706384312 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324849705 Ry :2S 001: 2S -431.307621673 Ry :2PP001: 2P* -406.200253979 Ry :2P 001: 2P -378.142333412 Ry :3S 001: 3S -90.232038443 Ry :3PP001: 3P* -79.699183713 Ry :3P 001: 3P -74.275755787 Ry :3DD001: 3D* -55.806356413 Ry :3D 001: 3D -54.650349517 Ry :4S 001: 4S -16.877263589 Ry :4PP001: 4P* -13.049163921 Ry :4P 001: 4P -11.919000406 Ry :4DD001: 4D* -5.669234100 Ry :4D 001: 4D -5.477164318 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247644801 Ry :2S 002: 2S -59.169017656 Ry :2PP002: 2P* -50.871534689 Ry :2P 002: 2P -49.954085702 Ry :3S 002: 3S -5.840042683 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.793 0.000 0.000 -411.793 :1S 003: 1S -860.109747674 Ry :2S 003: 2S -108.242000091 Ry :2PP003: 2P* -96.598628018 Ry :2P 003: 2P -93.911333421 Ry :3S 003: 3S -12.997317735 Ry :3PP003: 3P* -9.086261062 Ry :3P 003: 3P -8.717179077 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.570676 0.000000 485343.564596 485746.135272 :RTO002: 2 5.841930 0.000000 15302.878933 15308.720862 :RTO003: 3 41.036819 0.000000 36570.225228 36611.262046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200270 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599902 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258671 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689520 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000071 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0000077 for atom 2 spin 1) 0.0000060 :BIG check (qbig,qrms,qtot) 0.258D-05 0.445D-05 0.601D-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 17.11265 DISTAN 0.0000011 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0000024 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.5185 Expected 0.3665 Next 0.4337 All 0.3750 :INFO : Bounds 0.400D+00 0.200D+00 0.231D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 0.518 PRED 0.367 NEXT 0.434 :INFO : DMIXM and Projections 0.200D+00 0.434D+00 :DIRP : |BROYD|= 0.130D-04 |PRATT|= 0.501D-05 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.419D-04 |PRATT|= 0.221D-04 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925970 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.963927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.063 0.000 0.000 94.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.063000000 partial forces ------- BFA.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62385 *10**21 V / m**2 V20 TOT/SRF= -7.46847 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31192 0.00000 0.00000 4.31192 0.00000 0.00000 0.00000 4.31192 0.00000 0.00000 4.31192 0.00000 0.00000 0.00000 -8.62385 0.00000 0.00000 -8.62385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05608 *10**21 V / m**2 V20 TOT/SRF= 0.91459 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52804 0.00000 0.00000 -0.52804 0.00000 0.00000 0.00000 -0.52804 0.00000 0.00000 -0.52804 0.00000 0.00000 0.00000 1.05608 0.00000 0.00000 1.05608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96185 *10**21 V / m**2 V20 TOT/SRF= -0.83298 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48092 0.00000 0.00000 0.48092 0.00000 0.00000 0.00000 0.48092 0.00000 0.00000 0.48092 0.00000 0.00000 0.00000 -0.96185 0.00000 0.00000 -0.96185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.850 0.000 0.000 505.850 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987431E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731059E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801018E-03 :DEN : DENSITY INTEGRALS = -12243.042998 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514893 -3.3514893 -3.3464241 -3.3464241 -3.3437417 :EIG00006: -3.3426451 -2.0038475 -2.0037080 -2.0036368 -2.0036368 :EIG00011: -2.0036226 -2.0036226 -2.0029650 -2.0028989 -2.0025849 :EIG00016: -2.0025006 -1.4592785 -0.3991701 -0.3562817 -0.3562817 :EIG00021: -0.3072948 -0.1707718 0.2060737 0.3169776 0.3315185 :EIG00026: 0.3315185 0.3796227 0.3923766 0.3923766 0.4762925 :EIG00031: 0.4850921 0.5277968 0.5408652 0.5408652 0.5724218 :EIG00036: 0.6226076 0.7287712 0.7391344 0.7391344 0.7964437 :EIG00041: 0.8582026 0.8920583 0.9174298 0.9656068 0.9656068 :EIG00046: 0.9799299 1.1266140 1.1266140 1.1381270 1.1575365 :EIG00051: 1.1853881 1.1858038 1.1883142 1.1883142 1.2399539 :EIG00056: 1.2399539 1.2903619 1.4066822 1.4066822 1.4821791 :EIG00061: 1.5311066 1.5606300 1.5681641 1.5759471 1.5759471 :EIG00066: 1.6393222 1.9015979 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482282 2.00000000 :BAN00031: 31 0.436571 0.508875 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478143 0.554131 1.93652536 :BAN00034: 34 0.488136 0.554444 1.88062284 :BAN00035: 35 0.514098 0.614416 0.11908695 :BAN00036: 36 0.519398 0.643934 0.06376485 :BAN00037: 37 0.589544 0.728771 0.00000000 :BAN00038: 38 0.597807 0.739134 0.00000000 :BAN00039: 39 0.705193 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858203 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577333 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018760 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939353 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579984907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324845871 Ry :2S 001: 2S -431.307617987 Ry :2PP001: 2P* -406.200250269 Ry :2P 001: 2P -378.142329710 Ry :3S 001: 3S -90.232034977 Ry :3PP001: 3P* -79.699180235 Ry :3P 001: 3P -74.275752325 Ry :3DD001: 3D* -55.806352918 Ry :3D 001: 3D -54.650346026 Ry :4S 001: 4S -16.877260741 Ry :4PP001: 4P* -13.049161114 Ry :4P 001: 4P -11.918997646 Ry :4DD001: 4D* -5.669231470 Ry :4D 001: 4D -5.477161706 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247647325 Ry :2S 002: 2S -59.169019628 Ry :2PP002: 2P* -50.871536751 Ry :2P 002: 2P -49.954087755 Ry :3S 002: 3S -5.840043299 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.792 0.000 0.000 -411.792 :1S 003: 1S -860.109746722 Ry :2S 003: 2S -108.241998850 Ry :2PP003: 2P* -96.598626823 Ry :2P 003: 2P -93.911332221 Ry :3S 003: 3S -12.997316356 Ry :3PP003: 3P* -9.086259696 Ry :3P 003: 3P -8.717177717 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566282 0.000000 485343.564478 485746.130760 :RTO002: 2 5.842376 0.000000 15302.878960 15308.721336 :RTO003: 3 41.037880 0.000000 36570.225247 36611.263127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197980 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925970 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000779 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000937 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0000937 for atom 2 spin 1) 0.0000629 :BIG check (qbig,qrms,qtot) 0.312D-04 0.498D-04 0.629D-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 17.11266 DISTAN 0.0000602 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001470 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 58.0786 Expected 0.4337 Next 0.0161 All 61.9791 :INFO : Bounds 0.100D+00 0.200D+00 0.621D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 58.079 PRED 0.434 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.161D-01 :DIRP : |BROYD|= 0.172D-04 |PRATT|= 0.133D-03 ANGLE= 75.0 DEGREES :DIRB : |BROYD|= 0.590D-04 |PRATT|= 0.684D-03 ANGLE= 70.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.058 0.000 0.000 94.058 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.058 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.058000000 partial forces ------- BFA.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62382 *10**21 V / m**2 V20 TOT/SRF= -7.46845 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31191 0.00000 0.00000 4.31191 0.00000 0.00000 0.00000 4.31191 0.00000 0.00000 4.31191 0.00000 0.00000 0.00000 -8.62382 0.00000 0.00000 -8.62382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05640 *10**21 V / m**2 V20 TOT/SRF= 0.91487 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52820 0.00000 0.00000 -0.52820 0.00000 0.00000 0.00000 -0.52820 0.00000 0.00000 -0.52820 0.00000 0.00000 0.00000 1.05640 0.00000 0.00000 1.05640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96201 *10**21 V / m**2 V20 TOT/SRF= -0.83312 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48100 0.00000 0.00000 0.48100 0.00000 0.00000 0.00000 0.48100 0.00000 0.00000 0.48100 0.00000 0.00000 0.00000 -0.96201 0.00000 0.00000 -0.96201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.857 0.000 0.000 505.857 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987409E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987409E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730988E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3730988E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800995E-03 :DEN : DENSITY INTEGRALS = -12243.042688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514895 -3.3514895 -3.3464243 -3.3464243 -3.3437425 :EIG00006: -3.3426459 -2.0038491 -2.0037097 -2.0036384 -2.0036384 :EIG00011: -2.0036241 -2.0036241 -2.0029666 -2.0029005 -2.0025864 :EIG00016: -2.0025022 -1.4592800 -0.3991712 -0.3562827 -0.3562827 :EIG00021: -0.3072952 -0.1707725 0.2060736 0.3169774 0.3315181 :EIG00026: 0.3315181 0.3796225 0.3923762 0.3923762 0.4762920 :EIG00031: 0.4850915 0.5277967 0.5408648 0.5408648 0.5724217 :EIG00036: 0.6226075 0.7287711 0.7391341 0.7391341 0.7964434 :EIG00041: 0.8582022 0.8920579 0.9174295 0.9656063 0.9656063 :EIG00046: 0.9799296 1.1266125 1.1266125 1.1381267 1.1575346 :EIG00051: 1.1853864 1.1858018 1.1883123 1.1883123 1.2399536 :EIG00056: 1.2399536 1.2903619 1.4066812 1.4066812 1.4821785 :EIG00061: 1.5311059 1.5606292 1.5681638 1.5759463 1.5759463 :EIG00066: 1.6393212 1.9015974 1.9039687 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339105 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417222 2.00000000 :BAN00029: 29 0.390263 0.440906 2.00000000 :BAN00030: 30 0.427877 0.482281 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478142 0.554131 1.93652585 :BAN00034: 34 0.488135 0.554444 1.88062344 :BAN00035: 35 0.514097 0.614416 0.11908643 :BAN00036: 36 0.519398 0.643934 0.06376428 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858202 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071260 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577319 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018560 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939348 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.580039718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324851560 Ry :2S 001: 2S -431.307623374 Ry :2PP001: 2P* -406.200255713 Ry :2P 001: 2P -378.142335135 Ry :3S 001: 3S -90.232039849 Ry :3PP001: 3P* -79.699185134 Ry :3P 001: 3P -74.275757192 Ry :3DD001: 3D* -55.806357859 Ry :3D 001: 3D -54.650350957 Ry :4S 001: 4S -16.877264580 Ry :4PP001: 4P* -13.049164893 Ry :4P 001: 4P -11.919001355 Ry :4DD001: 4D* -5.669234995 Ry :4D 001: 4D -5.477165205 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247646128 Ry :2S 002: 2S -59.169019030 Ry :2PP002: 2P* -50.871536064 Ry :2P 002: 2P -49.954087076 Ry :3S 002: 3S -5.840043644 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.794 0.000 0.000 -411.794 :1S 003: 1S -860.109748297 Ry :2S 003: 2S -108.242000651 Ry :2PP003: 2P* -96.598628592 Ry :2P 003: 2P -93.911333993 Ry :3S 003: 3S -12.997318024 Ry :3PP003: 3P* -9.086261346 Ry :3P 003: 3P -8.717179356 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566471 0.000000 485343.564685 485746.131156 :RTO002: 2 5.842376 0.000000 15302.878942 15308.721319 :RTO003: 3 41.037899 0.000000 36570.225237 36611.263136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000772 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000953 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000257 :DIS : CHARGE DISTANCE ( 0.0000953 for atom 2 spin 1) 0.0000638 :BIG check (qbig,qrms,qtot) 0.318D-04 0.504D-04 0.638D-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 17.11265 DISTAN 0.0000601 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001468 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.9977 Expected 0.0161 Next 0.0045 All 0.9983 :INFO : Bounds 0.100D+00 0.200D+00 0.223D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.187 RED 0.998 PRED 0.016 NEXT 0.004 :INFO : DMIXM and Projections 0.100D+00 0.448D-02 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.132D-03 ANGLE= 109.3 DEGREES :DIRB : |BROYD|= 0.806D-04 |PRATT|= 0.684D-03 ANGLE= 119.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.063 0.000 0.000 94.063 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.063 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.063000000 partial forces ------- BFA.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62387 *10**21 V / m**2 V20 TOT/SRF= -7.46849 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31194 0.00000 0.00000 4.31194 0.00000 0.00000 0.00000 4.31194 0.00000 0.00000 4.31194 0.00000 0.00000 0.00000 -8.62387 0.00000 0.00000 -8.62387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05620 *10**21 V / m**2 V20 TOT/SRF= 0.91469 -0.02598 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52810 0.00000 0.00000 -0.52810 0.00000 0.00000 0.00000 -0.52810 0.00000 0.00000 -0.52810 0.00000 0.00000 0.00000 1.05620 0.00000 0.00000 1.05620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96186 *10**21 V / m**2 V20 TOT/SRF= -0.83299 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 -0.96186 0.00000 0.00000 -0.96186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.843 0.000 0.000 505.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987435E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731086E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801036E-03 :DEN : DENSITY INTEGRALS = -12243.042965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514895 -3.3514895 -3.3464243 -3.3464243 -3.3437426 :EIG00006: -3.3426460 -2.0038471 -2.0037077 -2.0036364 -2.0036364 :EIG00011: -2.0036222 -2.0036222 -2.0029646 -2.0028985 -2.0025845 :EIG00016: -2.0025002 -1.4592784 -0.3991701 -0.3562818 -0.3562818 :EIG00021: -0.3072945 -0.1707715 0.2060737 0.3169778 0.3315184 :EIG00026: 0.3315184 0.3796229 0.3923766 0.3923766 0.4762920 :EIG00031: 0.4850916 0.5277968 0.5408649 0.5408649 0.5724217 :EIG00036: 0.6226073 0.7287713 0.7391343 0.7391343 0.7964438 :EIG00041: 0.8582025 0.8920582 0.9174299 0.9656068 0.9656068 :EIG00046: 0.9799296 1.1266139 1.1266139 1.1381269 1.1575366 :EIG00051: 1.1853882 1.1858039 1.1883143 1.1883143 1.2399540 :EIG00056: 1.2399540 1.2903617 1.4066824 1.4066824 1.4821793 :EIG00061: 1.5311067 1.5606302 1.5681642 1.5759471 1.5759471 :EIG00066: 1.6393222 1.9015979 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482281 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478142 0.554131 1.93652576 :BAN00034: 34 0.488135 0.554444 1.88062361 :BAN00035: 35 0.514097 0.614416 0.11908649 :BAN00036: 36 0.519398 0.643934 0.06376414 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858202 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577356 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061020 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018534 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939339 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999987 :SUM : SUM OF EIGENVALUES = -76.579989790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846488 Ry :2S 001: 2S -431.307618443 Ry :2PP001: 2P* -406.200250762 Ry :2P 001: 2P -378.142330191 Ry :3S 001: 3S -90.232035082 Ry :3PP001: 3P* -79.699180356 Ry :3P 001: 3P -74.275752430 Ry :3DD001: 3D* -55.806353069 Ry :3D 001: 3D -54.650346172 Ry :4S 001: 4S -16.877260561 Ry :4PP001: 4P* -13.049160930 Ry :4P 001: 4P -11.918997455 Ry :4DD001: 4D* -5.669231276 Ry :4D 001: 4D -5.477161511 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247648975 Ry :2S 002: 2S -59.169020997 Ry :2PP002: 2P* -50.871538169 Ry :2P 002: 2P -49.954089169 Ry :3S 002: 3S -5.840043749 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.789 0.000 0.000 -411.789 :1S 003: 1S -860.109747266 Ry :2S 003: 2S -108.241999084 Ry :2PP003: 2P* -96.598627116 Ry :2P 003: 2P -93.911332506 Ry :3S 003: 3S -12.997315961 Ry :3PP003: 3P* -9.086259305 Ry :3P 003: 3P -8.717177318 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566247 0.000000 485343.564547 485746.130794 :RTO002: 2 5.842373 0.000000 15302.878980 15308.721354 :RTO003: 3 41.037867 0.000000 36570.225260 36611.263127 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99415 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0000925 for atom 2 spin 1) 0.0000616 :BIG check (qbig,qrms,qtot) 0.308D-04 0.493D-04 0.616D-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 17.11265 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001476 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 1.0062 Expected 0.0045 Next 0.0046 All 1.0058 :INFO : Bounds 0.996D-01 0.200D+00 0.217D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.165 RED 1.006 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.996D-01 0.460D-02 :DIRP : |BROYD|= 0.253D-05 |PRATT|= 0.132D-03 ANGLE= 106.5 DEGREES :DIRB : |BROYD|= 0.864D-05 |PRATT|= 0.684D-03 ANGLE= 141.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962992 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.054 0.000 0.000 94.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.054 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.054000000 partial forces ------- BFA.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62387 *10**21 V / m**2 V20 TOT/SRF= -7.46849 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31193 0.00000 0.00000 4.31193 0.00000 0.00000 0.00000 4.31193 0.00000 0.00000 4.31193 0.00000 0.00000 0.00000 -8.62387 0.00000 0.00000 -8.62387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05624 *10**21 V / m**2 V20 TOT/SRF= 0.91473 -0.02598 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52812 0.00000 0.00000 -0.52812 0.00000 0.00000 0.00000 -0.52812 0.00000 0.00000 -0.52812 0.00000 0.00000 0.00000 1.05624 0.00000 0.00000 1.05624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96186 *10**21 V / m**2 V20 TOT/SRF= -0.83300 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 -0.96186 0.00000 0.00000 -0.96186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.843 0.000 0.000 505.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987435E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731079E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801036E-03 :DEN : DENSITY INTEGRALS = -12243.042967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514894 -3.3514894 -3.3464241 -3.3464241 -3.3437426 :EIG00006: -3.3426460 -2.0038471 -2.0037077 -2.0036364 -2.0036364 :EIG00011: -2.0036222 -2.0036222 -2.0029646 -2.0028985 -2.0025845 :EIG00016: -2.0025002 -1.4592785 -0.3991701 -0.3562818 -0.3562818 :EIG00021: -0.3072945 -0.1707716 0.2060737 0.3169778 0.3315184 :EIG00026: 0.3315184 0.3796229 0.3923766 0.3923766 0.4762920 :EIG00031: 0.4850916 0.5277969 0.5408650 0.5408650 0.5724219 :EIG00036: 0.6226073 0.7287713 0.7391343 0.7391343 0.7964438 :EIG00041: 0.8582025 0.8920582 0.9174299 0.9656068 0.9656068 :EIG00046: 0.9799297 1.1266139 1.1266139 1.1381268 1.1575365 :EIG00051: 1.1853882 1.1858039 1.1883143 1.1883143 1.2399540 :EIG00056: 1.2399540 1.2903617 1.4066823 1.4066823 1.4821792 :EIG00061: 1.5311066 1.5606301 1.5681642 1.5759471 1.5759471 :EIG00066: 1.6393222 1.9015979 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482281 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478142 0.554131 1.93652584 :BAN00034: 34 0.488135 0.554444 1.88062371 :BAN00035: 35 0.514097 0.614416 0.11908641 :BAN00036: 36 0.519398 0.643934 0.06376404 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858202 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577340 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061028 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018510 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939355 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000010 :SUM : SUM OF EIGENVALUES = -76.579976135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846583 Ry :2S 001: 2S -431.307618539 Ry :2PP001: 2P* -406.200250858 Ry :2P 001: 2P -378.142330287 Ry :3S 001: 3S -90.232035192 Ry :3PP001: 3P* -79.699180465 Ry :3P 001: 3P -74.275752539 Ry :3DD001: 3D* -55.806353177 Ry :3D 001: 3D -54.650346280 Ry :4S 001: 4S -16.877260665 Ry :4PP001: 4P* -13.049161033 Ry :4P 001: 4P -11.918997556 Ry :4DD001: 4D* -5.669231373 Ry :4D 001: 4D -5.477161606 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247648731 Ry :2S 002: 2S -59.169020756 Ry :2PP002: 2P* -50.871537925 Ry :2P 002: 2P -49.954088925 Ry :3S 002: 3S -5.840043634 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.789 0.000 0.000 -411.789 :1S 003: 1S -860.109747209 Ry :2S 003: 2S -108.241999060 Ry :2PP003: 2P* -96.598627087 Ry :2P 003: 2P -93.911332477 Ry :3S 003: 3S -12.997315968 Ry :3PP003: 3P* -9.086259311 Ry :3P 003: 3P -8.717177325 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566260 0.000000 485343.564547 485746.130806 :RTO002: 2 5.842375 0.000000 15302.878978 15308.721353 :RTO003: 3 41.037869 0.000000 36570.225249 36611.263117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99418 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000984 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000227 :DIS : CHARGE DISTANCE ( 0.0000984 for atom 2 spin 1) 0.0000641 :BIG check (qbig,qrms,qtot) 0.328D-04 0.515D-04 0.641D-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 17.11265 DISTAN 0.0000606 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001480 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0022 Expected 0.0046 Next 0.0048 All 1.0024 :INFO : Bounds 0.994D-01 0.200D+00 0.209D+02 0.994D-01 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 1.002 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.994D-01 0.479D-02 :DIRP : |BROYD|= 0.295D-05 |PRATT|= 0.135D-03 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.840D-05 |PRATT|= 0.684D-03 ANGLE= 36.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.054 0.000 0.000 94.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.054 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.054000000 partial forces ------- BFA.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62387 *10**21 V / m**2 V20 TOT/SRF= -7.46849 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31193 0.00000 0.00000 4.31193 0.00000 0.00000 0.00000 4.31193 0.00000 0.00000 4.31193 0.00000 0.00000 0.00000 -8.62387 0.00000 0.00000 -8.62387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05619 *10**21 V / m**2 V20 TOT/SRF= 0.91469 -0.02598 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52810 0.00000 0.00000 -0.52810 0.00000 0.00000 0.00000 -0.52810 0.00000 0.00000 -0.52810 0.00000 0.00000 0.00000 1.05619 0.00000 0.00000 1.05619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96185 *10**21 V / m**2 V20 TOT/SRF= -0.83299 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48092 0.00000 0.00000 0.48092 0.00000 0.00000 0.00000 0.48092 0.00000 0.00000 0.48092 0.00000 0.00000 0.00000 -0.96185 0.00000 0.00000 -0.96185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.843 0.000 0.000 505.843 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987435E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801032E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801032E-03 :DEN : DENSITY INTEGRALS = -12243.042973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514895 -3.3514895 -3.3464243 -3.3464243 -3.3437425 :EIG00006: -3.3426459 -2.0038470 -2.0037076 -2.0036364 -2.0036364 :EIG00011: -2.0036221 -2.0036221 -2.0029645 -2.0028984 -2.0025844 :EIG00016: -2.0025002 -1.4592785 -0.3991701 -0.3562818 -0.3562818 :EIG00021: -0.3072945 -0.1707716 0.2060737 0.3169778 0.3315184 :EIG00026: 0.3315184 0.3796228 0.3923766 0.3923766 0.4762921 :EIG00031: 0.4850917 0.5277968 0.5408649 0.5408649 0.5724217 :EIG00036: 0.6226073 0.7287713 0.7391343 0.7391343 0.7964438 :EIG00041: 0.8582025 0.8920582 0.9174298 0.9656068 0.9656068 :EIG00046: 0.9799297 1.1266139 1.1266139 1.1381269 1.1575365 :EIG00051: 1.1853882 1.1858039 1.1883143 1.1883143 1.2399540 :EIG00056: 1.2399540 1.2903617 1.4066823 1.4066823 1.4821793 :EIG00061: 1.5311066 1.5606302 1.5681642 1.5759471 1.5759471 :EIG00066: 1.6393222 1.9015979 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482281 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478142 0.554131 1.93652577 :BAN00034: 34 0.488135 0.554444 1.88062353 :BAN00035: 35 0.514097 0.614416 0.11908651 :BAN00036: 36 0.519398 0.643934 0.06376419 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858202 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577346 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061025 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018567 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793430 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939346 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579982536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846362 Ry :2S 001: 2S -431.307618355 Ry :2PP001: 2P* -406.200250665 Ry :2P 001: 2P -378.142330097 Ry :3S 001: 3S -90.232035082 Ry :3PP001: 3P* -79.699180352 Ry :3P 001: 3P -74.275752430 Ry :3DD001: 3D* -55.806353058 Ry :3D 001: 3D -54.650346162 Ry :4S 001: 4S -16.877260634 Ry :4PP001: 4P* -13.049161004 Ry :4P 001: 4P -11.918997531 Ry :4DD001: 4D* -5.669231353 Ry :4D 001: 4D -5.477161588 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247648821 Ry :2S 002: 2S -59.169020857 Ry :2PP002: 2P* -50.871538025 Ry :2P 002: 2P -49.954089025 Ry :3S 002: 3S -5.840043734 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.789 0.000 0.000 -411.789 :1S 003: 1S -860.109746972 Ry :2S 003: 2S -108.241998876 Ry :2PP003: 2P* -96.598626892 Ry :2P 003: 2P -93.911332284 Ry :3S 003: 3S -12.997315917 Ry :3PP003: 3P* -9.086259261 Ry :3P 003: 3P -8.717177276 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566258 0.000000 485343.564529 485746.130787 :RTO002: 2 5.842374 0.000000 15302.878978 15308.721353 :RTO003: 3 41.037868 0.000000 36570.225248 36611.263116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197960 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601293 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000784 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DIS : CHARGE DISTANCE ( 0.0000962 for atom 2 spin 1) 0.0000632 :BIG check (qbig,qrms,qtot) 0.321D-04 0.507D-04 0.632D-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 17.11265 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001477 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.9982 Expected 0.0048 Next 0.0038 All 0.9982 :INFO : Bounds 0.995D-01 0.200D+00 0.263D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.388 RED 0.998 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.995D-01 0.380D-02 :DIRP : |BROYD|= 0.720D-05 |PRATT|= 0.139D-03 ANGLE= 90.9 DEGREES :DIRB : |BROYD|= 0.114D-04 |PRATT|= 0.685D-03 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925978 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.054 0.000 0.000 94.054 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.054 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.054000000 partial forces ------- BFA.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62388 *10**21 V / m**2 V20 TOT/SRF= -7.46850 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31194 0.00000 0.00000 4.31194 0.00000 0.00000 0.00000 4.31194 0.00000 0.00000 4.31194 0.00000 0.00000 0.00000 -8.62388 0.00000 0.00000 -8.62388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05617 *10**21 V / m**2 V20 TOT/SRF= 0.91467 -0.02598 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52808 0.00000 0.00000 -0.52808 0.00000 0.00000 0.00000 -0.52808 0.00000 0.00000 -0.52808 0.00000 0.00000 0.00000 1.05617 0.00000 0.00000 1.05617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96189 *10**21 V / m**2 V20 TOT/SRF= -0.83302 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48095 0.00000 0.00000 0.48095 0.00000 0.00000 0.00000 0.48095 0.00000 0.00000 0.48095 0.00000 0.00000 0.00000 -0.96189 0.00000 0.00000 -0.96189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.849 0.000 0.000 505.849 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987431E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731099E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801039E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801039E-03 :DEN : DENSITY INTEGRALS = -12243.042975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514894 -3.3514894 -3.3464242 -3.3464242 -3.3437425 :EIG00006: -3.3426458 -2.0038473 -2.0037079 -2.0036366 -2.0036366 :EIG00011: -2.0036223 -2.0036223 -2.0029648 -2.0028987 -2.0025847 :EIG00016: -2.0025004 -1.4592782 -0.3991700 -0.3562816 -0.3562816 :EIG00021: -0.3072946 -0.1707716 0.2060737 0.3169778 0.3315184 :EIG00026: 0.3315184 0.3796229 0.3923766 0.3923766 0.4762921 :EIG00031: 0.4850917 0.5277969 0.5408650 0.5408650 0.5724218 :EIG00036: 0.6226073 0.7287712 0.7391342 0.7391342 0.7964438 :EIG00041: 0.8582025 0.8920582 0.9174298 0.9656068 0.9656068 :EIG00046: 0.9799297 1.1266141 1.1266141 1.1381268 1.1575368 :EIG00051: 1.1853884 1.1858041 1.1883145 1.1883145 1.2399539 :EIG00056: 1.2399539 1.2903617 1.4066824 1.4066824 1.4821793 :EIG00061: 1.5311067 1.5606302 1.5681642 1.5759472 1.5759472 :EIG00066: 1.6393222 1.9015979 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482281 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478142 0.554131 1.93652567 :BAN00034: 34 0.488135 0.554444 1.88062355 :BAN00035: 35 0.514098 0.614416 0.11908655 :BAN00036: 36 0.519398 0.643934 0.06376423 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858203 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577347 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018569 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939347 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000006 :SUM : SUM OF EIGENVALUES = -76.579980582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846180 Ry :2S 001: 2S -431.307618126 Ry :2PP001: 2P* -406.200250448 Ry :2P 001: 2P -378.142329876 Ry :3S 001: 3S -90.232034737 Ry :3PP001: 3P* -79.699180012 Ry :3P 001: 3P -74.275752085 Ry :3DD001: 3D* -55.806352728 Ry :3D 001: 3D -54.650345830 Ry :4S 001: 4S -16.877260215 Ry :4PP001: 4P* -13.049160586 Ry :4P 001: 4P -11.918997112 Ry :4DD001: 4D* -5.669230941 Ry :4D 001: 4D -5.477161176 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247648704 Ry :2S 002: 2S -59.169020795 Ry :2PP002: 2P* -50.871537957 Ry :2P 002: 2P -49.954088958 Ry :3S 002: 3S -5.840043640 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.793 0.000 0.000 -411.793 :1S 003: 1S -860.109747587 Ry :2S 003: 2S -108.241999343 Ry :2PP003: 2P* -96.598627385 Ry :2P 003: 2P -93.911332773 Ry :3S 003: 3S -12.997316144 Ry :3PP003: 3P* -9.086259488 Ry :3P 003: 3P -8.717177501 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566232 0.000000 485343.564548 485746.130780 :RTO002: 2 5.842374 0.000000 15302.878977 15308.721351 :RTO003: 3 41.037871 0.000000 36570.225273 36611.263144 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925978 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000972 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0000972 for atom 2 spin 1) 0.0000639 :BIG check (qbig,qrms,qtot) 0.324D-04 0.512D-04 0.639D-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 17.11265 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001477 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.0003 Expected 0.0038 Next 0.0065 All 0.9998 :INFO : Bounds 0.996D-01 0.200D+00 0.154D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.573 RED 1.000 PRED 0.004 NEXT 0.007 :INFO : DMIXM and Projections 0.996D-01 0.651D-02 :DIRP : |BROYD|= 0.129D-04 |PRATT|= 0.145D-03 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.290D-04 |PRATT|= 0.686D-03 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258539 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689578 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.056 0.000 0.000 94.056 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.056 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.056000000 partial forces ------- BFA.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62391 *10**21 V / m**2 V20 TOT/SRF= -7.46852 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31195 0.00000 0.00000 4.31195 0.00000 0.00000 0.00000 4.31195 0.00000 0.00000 4.31195 0.00000 0.00000 0.00000 -8.62391 0.00000 0.00000 -8.62391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05605 *10**21 V / m**2 V20 TOT/SRF= 0.91457 -0.02598 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52802 0.00000 0.00000 -0.52802 0.00000 0.00000 0.00000 -0.52802 0.00000 0.00000 -0.52802 0.00000 0.00000 0.00000 1.05605 0.00000 0.00000 1.05605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96209 *10**21 V / m**2 V20 TOT/SRF= -0.83320 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48105 0.00000 0.00000 0.48105 0.00000 0.00000 0.00000 0.48105 0.00000 0.00000 0.48105 0.00000 0.00000 0.00000 -0.96209 0.00000 0.00000 -0.96209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.856 0.000 0.000 505.856 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987425E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731076E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801044E-03 :DEN : DENSITY INTEGRALS = -12243.043023 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514895 -3.3514895 -3.3464242 -3.3464242 -3.3437420 :EIG00006: -3.3426454 -2.0038472 -2.0037078 -2.0036365 -2.0036365 :EIG00011: -2.0036222 -2.0036222 -2.0029647 -2.0028986 -2.0025846 :EIG00016: -2.0025003 -1.4592779 -0.3991698 -0.3562814 -0.3562814 :EIG00021: -0.3072948 -0.1707717 0.2060736 0.3169777 0.3315185 :EIG00026: 0.3315185 0.3796227 0.3923765 0.3923765 0.4762922 :EIG00031: 0.4850919 0.5277968 0.5408651 0.5408651 0.5724217 :EIG00036: 0.6226072 0.7287711 0.7391343 0.7391343 0.7964437 :EIG00041: 0.8582025 0.8920582 0.9174297 0.9656068 0.9656068 :EIG00046: 0.9799298 1.1266144 1.1266144 1.1381268 1.1575371 :EIG00051: 1.1853887 1.1858044 1.1883148 1.1883148 1.2399538 :EIG00056: 1.2399538 1.2903616 1.4066825 1.4066825 1.4821792 :EIG00061: 1.5311067 1.5606301 1.5681640 1.5759473 1.5759473 :EIG00066: 1.6393223 1.9015978 1.9039688 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482282 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478143 0.554131 1.93652534 :BAN00034: 34 0.488135 0.554444 1.88062312 :BAN00035: 35 0.514098 0.614416 0.11908686 :BAN00036: 36 0.519398 0.643934 0.06376468 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858203 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577341 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018723 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939346 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579980314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324845407 Ry :2S 001: 2S -431.307617371 Ry :2PP001: 2P* -406.200249688 Ry :2P 001: 2P -378.142329117 Ry :3S 001: 3S -90.232034032 Ry :3PP001: 3P* -79.699179305 Ry :3P 001: 3P -74.275751381 Ry :3DD001: 3D* -55.806352017 Ry :3D 001: 3D -54.650345120 Ry :4S 001: 4S -16.877259612 Ry :4PP001: 4P* -13.049159989 Ry :4P 001: 4P -11.918996523 Ry :4DD001: 4D* -5.669230372 Ry :4D 001: 4D -5.477160610 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247648136 Ry :2S 002: 2S -59.169020399 Ry :2PP002: 2P* -50.871537536 Ry :2P 002: 2P -49.954088539 Ry :3S 002: 3S -5.840043494 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.797 0.000 0.000 -411.797 :1S 003: 1S -860.109747504 Ry :2S 003: 2S -108.241999214 Ry :2PP003: 2P* -96.598627264 Ry :2P 003: 2P -93.911332651 Ry :3S 003: 3S -12.997316028 Ry :3PP003: 3P* -9.086259377 Ry :3P 003: 3P -8.717177391 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566196 0.000000 485343.564528 485746.130724 :RTO002: 2 5.842374 0.000000 15302.878973 15308.721348 :RTO003: 3 41.037869 0.000000 36570.225236 36611.263106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2198000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601265 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258539 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689578 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DIS : CHARGE DISTANCE ( 0.0000935 for atom 2 spin 1) 0.0000626 :BIG check (qbig,qrms,qtot) 0.312D-04 0.499D-04 0.626D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.11264 DISTAN 0.0000604 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001474 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9978 Expected 0.0065 Next 0.0028 All 0.9980 :INFO : Bounds 0.998D-01 0.200D+00 0.354D+02 0.998D-01 :DIRM : MEMORY 8/8 RESCALE 4.645 RED 0.998 PRED 0.007 NEXT 0.003 :INFO : DMIXM and Projections 0.998D-01 0.283D-02 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.147D-03 ANGLE= 97.7 DEGREES :DIRB : |BROYD|= 0.351D-04 |PRATT|= 0.687D-03 ANGLE= 91.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.059 0.000 0.000 94.059 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.059 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.059000000 partial forces ------- BFA.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62388 *10**21 V / m**2 V20 TOT/SRF= -7.46850 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31194 0.00000 0.00000 4.31194 0.00000 0.00000 0.00000 4.31194 0.00000 0.00000 4.31194 0.00000 0.00000 0.00000 -8.62388 0.00000 0.00000 -8.62388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05616 *10**21 V / m**2 V20 TOT/SRF= 0.91466 -0.02598 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52808 0.00000 0.00000 -0.52808 0.00000 0.00000 0.00000 -0.52808 0.00000 0.00000 -0.52808 0.00000 0.00000 0.00000 1.05616 0.00000 0.00000 1.05616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96186 *10**21 V / m**2 V20 TOT/SRF= -0.83299 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 -0.96186 0.00000 0.00000 -0.96186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.853 0.000 0.000 505.853 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987430E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801040E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801040E-03 :DEN : DENSITY INTEGRALS = -12243.042953 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514894 -3.3514894 -3.3464242 -3.3464242 -3.3437425 :EIG00006: -3.3426458 -2.0038474 -2.0037080 -2.0036367 -2.0036367 :EIG00011: -2.0036225 -2.0036225 -2.0029649 -2.0028988 -2.0025848 :EIG00016: -2.0025006 -1.4592782 -0.3991700 -0.3562816 -0.3562816 :EIG00021: -0.3072946 -0.1707716 0.2060737 0.3169778 0.3315184 :EIG00026: 0.3315184 0.3796229 0.3923766 0.3923766 0.4762921 :EIG00031: 0.4850917 0.5277969 0.5408650 0.5408650 0.5724218 :EIG00036: 0.6226073 0.7287712 0.7391343 0.7391343 0.7964438 :EIG00041: 0.8582025 0.8920582 0.9174298 0.9656068 0.9656068 :EIG00046: 0.9799298 1.1266141 1.1266141 1.1381268 1.1575367 :EIG00051: 1.1853884 1.1858041 1.1883145 1.1883145 1.2399539 :EIG00056: 1.2399539 1.2903617 1.4066824 1.4066824 1.4821793 :EIG00061: 1.5311067 1.5606301 1.5681642 1.5759472 1.5759472 :EIG00066: 1.6393222 1.9015979 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482281 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478142 0.554131 1.93652568 :BAN00034: 34 0.488135 0.554444 1.88062354 :BAN00035: 35 0.514098 0.614416 0.11908655 :BAN00036: 36 0.519398 0.643934 0.06376422 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858203 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071259 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577347 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061024 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018553 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939340 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579986826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846661 Ry :2S 001: 2S -431.307618549 Ry :2PP001: 2P* -406.200250885 Ry :2P 001: 2P -378.142330308 Ry :3S 001: 3S -90.232035035 Ry :3PP001: 3P* -79.699180316 Ry :3P 001: 3P -74.275752383 Ry :3DD001: 3D* -55.806353044 Ry :3D 001: 3D -54.650346144 Ry :4S 001: 4S -16.877260361 Ry :4PP001: 4P* -13.049160727 Ry :4P 001: 4P -11.918997245 Ry :4DD001: 4D* -5.669231060 Ry :4D 001: 4D -5.477161292 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247648618 Ry :2S 002: 2S -59.169020733 Ry :2PP002: 2P* -50.871537892 Ry :2P 002: 2P -49.954088893 Ry :3S 002: 3S -5.840043611 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.796 0.000 0.000 -411.796 :1S 003: 1S -860.109747941 Ry :2S 003: 2S -108.241999640 Ry :2PP003: 2P* -96.598627693 Ry :2P 003: 2P -93.911333080 Ry :3S 003: 3S -12.997316301 Ry :3PP003: 3P* -9.086259644 Ry :3P 003: 3P -8.717177654 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566236 0.000000 485343.564580 485746.130816 :RTO002: 2 5.842374 0.000000 15302.878974 15308.721348 :RTO003: 3 41.037872 0.000000 36570.225292 36611.263164 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688650 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000951 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0000951 for atom 2 spin 1) 0.0000631 :BIG check (qbig,qrms,qtot) 0.317D-04 0.504D-04 0.631D-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 17.11265 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001476 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0016 Expected 0.0028 Next 0.0012 All 1.0012 :INFO : Bounds 0.996D-01 0.200D+00 0.831D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.563 RED 1.002 PRED 0.003 NEXT 0.001 :INFO : DMIXM and Projections 0.996D-01 0.120D-02 :DIRP : |BROYD|= 0.997D-05 |PRATT|= 0.144D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.226D-04 |PRATT|= 0.686D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599956 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925976 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.057 0.000 0.000 94.057 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.057 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.057000000 partial forces ------- BFA.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62390 *10**21 V / m**2 V20 TOT/SRF= -7.46852 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31195 0.00000 0.00000 4.31195 0.00000 0.00000 0.00000 4.31195 0.00000 0.00000 4.31195 0.00000 0.00000 0.00000 -8.62390 0.00000 0.00000 -8.62390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.05594 *10**21 V / m**2 V20 TOT/SRF= 0.91447 -0.02599 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52797 0.00000 0.00000 -0.52797 0.00000 0.00000 0.00000 -0.52797 0.00000 0.00000 -0.52797 0.00000 0.00000 0.00000 1.05594 0.00000 0.00000 1.05594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30091E+00 :EFG003: EFG = -0.96186 *10**21 V / m**2 V20 TOT/SRF= -0.83299 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 0.48093 0.00000 0.00000 0.48093 0.00000 0.00000 0.00000 -0.96186 0.00000 0.00000 -0.96186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.873 0.000 0.000 505.873 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987426E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731139E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731139E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801041E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4801041E-03 :DEN : DENSITY INTEGRALS = -12243.042973 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79216 -0.79216 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09935 -1.09935 :VZERO:v0,v0c,v0x -1.53620 -0.79216 -0.74404 v5,v5c,v5x -1.53620 -0.79216 -0.74404 :VZERY:v0,v0c,v0x -1.87449 -1.09935 -0.77514 v5,v5c,v5x -1.87449 -1.09935 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3514895 -3.3514895 -3.3464243 -3.3464243 -3.3437418 :EIG00006: -3.3426452 -2.0038475 -2.0037080 -2.0036368 -2.0036368 :EIG00011: -2.0036225 -2.0036225 -2.0029649 -2.0028989 -2.0025848 :EIG00016: -2.0025006 -1.4592780 -0.3991699 -0.3562814 -0.3562814 :EIG00021: -0.3072948 -0.1707718 0.2060737 0.3169775 0.3315185 :EIG00026: 0.3315185 0.3796226 0.3923765 0.3923765 0.4762924 :EIG00031: 0.4850920 0.5277966 0.5408651 0.5408651 0.5724216 :EIG00036: 0.6226075 0.7287712 0.7391344 0.7391344 0.7964437 :EIG00041: 0.8582026 0.8920582 0.9174296 0.9656069 0.9656069 :EIG00046: 0.9799300 1.1266143 1.1266143 1.1381269 1.1575369 :EIG00051: 1.1853884 1.1858042 1.1883146 1.1883146 1.2399539 :EIG00056: 1.2399539 1.2903618 1.4066823 1.4066823 1.4821792 :EIG00061: 1.5311066 1.5606301 1.5681640 1.5759472 1.5759472 :EIG00066: 1.6393223 1.9015979 1.9039688 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322719 0.353568 2.00000000 :BAN00027: 27 0.339106 0.383279 2.00000000 :BAN00028: 28 0.355008 0.417223 2.00000000 :BAN00029: 29 0.390264 0.440907 2.00000000 :BAN00030: 30 0.427877 0.482282 2.00000000 :BAN00031: 31 0.436571 0.508874 2.00000000 :BAN00032: 32 0.448799 0.527962 2.00000000 :BAN00033: 33 0.478143 0.554131 1.93652531 :BAN00034: 34 0.488135 0.554444 1.88062269 :BAN00035: 35 0.514098 0.614416 0.11908705 :BAN00036: 36 0.519398 0.643934 0.06376495 :BAN00037: 37 0.589543 0.728771 0.00000000 :BAN00038: 38 0.597806 0.739134 0.00000000 :BAN00039: 39 0.705192 0.849426 0.00000000 :BAN00040: 40 0.772558 0.899253 0.00000000 :BAN00041: 41 0.858203 0.952898 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03175 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2443 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577348 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.061017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2256 0.0264 2.1213 4.3015 0.0000 1.3055 1.2894 1.1784 2.4523 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1547 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.018792 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793431 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3473 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.939324 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 67.999984 :SUM : SUM OF EIGENVALUES = -76.579993979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324846722 Ry :2S 001: 2S -431.307618588 Ry :2PP001: 2P* -406.200250928 Ry :2P 001: 2P -378.142330350 Ry :3S 001: 3S -90.232035019 Ry :3PP001: 3P* -79.699180303 Ry :3P 001: 3P -74.275752367 Ry :3DD001: 3D* -55.806353036 Ry :3D 001: 3D -54.650346135 Ry :4S 001: 4S -16.877260252 Ry :4PP001: 4P* -13.049160614 Ry :4P 001: 4P -11.918997127 Ry :4DD001: 4D* -5.669230930 Ry :4D 001: 4D -5.477161161 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247647786 Ry :2S 002: 2S -59.169020111 Ry :2PP002: 2P* -50.871537238 Ry :2P 002: 2P -49.954088241 Ry :3S 002: 3S -5.840043453 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.808 0.000 0.000 -411.808 :1S 003: 1S -860.109747805 Ry :2S 003: 2S -108.241999527 Ry :2PP003: 2P* -96.598627574 Ry :2P 003: 2P -93.911332962 Ry :3S 003: 3S -12.997316316 Ry :3PP003: 3P* -9.086259661 Ry :3P 003: 3P -8.717177675 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566228 0.000000 485343.564599 485746.130827 :RTO002: 2 5.842375 0.000000 15302.878961 15308.721336 :RTO003: 3 41.037873 0.000000 36570.225295 36611.263169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2197954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0601215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99415 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599956 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925976 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000896 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000234 :DIS : CHARGE DISTANCE ( 0.0000896 for atom 2 spin 1) 0.0000611 :BIG check (qbig,qrms,qtot) 0.299D-04 0.485D-04 0.611D-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 17.11264 DISTAN 0.0000602 :CHARG: CLM CHARGE TOTAL 6.83124 DISTAN 0.0001468 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.9951 Expected 0.0012 Next 0.4067 All 0.9948 :INFO : Bounds 0.100D+00 0.200D+00 0.246D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.605 RED 0.995 PRED 0.001 NEXT 0.407 :INFO : DMIXM and Projections 0.100D+00 0.407D+00 :DIRP : |BROYD|= 0.127D-02 |PRATT|= 0.146D-03 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.448D-02 |PRATT|= 0.687D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600238 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925600 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.065 0.000 0.000 94.065 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.065 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.065000000 partial forces ------- BFA.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17986E+00 :EFG001: EFG = -8.62598 *10**21 V / m**2 V20 TOT/SRF= -7.47031 -0.04360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31299 0.00000 0.00000 4.31299 0.00000 0.00000 0.00000 4.31299 0.00000 0.00000 4.31299 0.00000 0.00000 0.00000 -8.62598 0.00000 0.00000 -8.62598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52419E+00 :EFG002: EFG = 1.02091 *10**21 V / m**2 V20 TOT/SRF= 0.88413 -0.02612 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51045 0.00000 0.00000 -0.51045 0.00000 0.00000 0.00000 -0.51045 0.00000 0.00000 -0.51045 0.00000 0.00000 0.00000 1.02091 0.00000 0.00000 1.02091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30089E+00 :EFG003: EFG = -0.96289 *10**21 V / m**2 V20 TOT/SRF= -0.83389 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48145 0.00000 0.00000 0.48145 0.00000 0.00000 0.00000 0.48145 0.00000 0.00000 0.48145 0.00000 0.00000 0.00000 -0.96289 0.00000 0.00000 -0.96289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 507.448 0.000 0.000 507.448 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986811E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2986811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732928E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732928E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800502E-03 :DEN : DENSITY INTEGRALS = -12243.046281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79213 -0.79213 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53618 -0.79213 -0.74405 v5,v5c,v5x -1.53618 -0.79213 -0.74405 :VZERY:v0,v0c,v0x -1.87447 -1.09933 -0.77514 v5,v5c,v5x -1.87447 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515150 -3.3515150 -3.3464497 -3.3464497 -3.3436297 :EIG00006: -3.3425329 -2.0038472 -2.0037078 -2.0036362 -2.0036362 :EIG00011: -2.0036220 -2.0036220 -2.0029652 -2.0028991 -2.0025838 :EIG00016: -2.0024996 -1.4592723 -0.3991663 -0.3562740 -0.3562740 :EIG00021: -0.3073125 -0.1707872 0.2060715 0.3169431 0.3315360 :EIG00026: 0.3315360 0.3795793 0.3923761 0.3923761 0.4763420 :EIG00031: 0.4851502 0.5277484 0.5408946 0.5408946 0.5723782 :EIG00036: 0.6226169 0.7287615 0.7391533 0.7391533 0.7964383 :EIG00041: 0.8582107 0.8920747 0.9174082 0.9656019 0.9656019 :EIG00046: 0.9799390 1.1266226 1.1266226 1.1381421 1.1575429 :EIG00051: 1.1853921 1.1858100 1.1883162 1.1883162 1.2399453 :EIG00056: 1.2399453 1.2903680 1.4066727 1.4066727 1.4821720 :EIG00061: 1.5310969 1.5606276 1.5681490 1.5759537 1.5759537 :EIG00066: 1.6393214 1.9016022 1.9039654 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322736 0.353562 2.00000000 :BAN00027: 27 0.339113 0.383276 2.00000000 :BAN00028: 28 0.355010 0.417233 2.00000000 :BAN00029: 29 0.390262 0.440890 2.00000000 :BAN00030: 30 0.427879 0.482334 2.00000000 :BAN00031: 31 0.436583 0.508881 2.00000000 :BAN00032: 32 0.448812 0.527913 2.00000000 :BAN00033: 33 0.478183 0.554164 1.93643917 :BAN00034: 34 0.488175 0.554469 1.88047490 :BAN00035: 35 0.514132 0.614426 0.11918117 :BAN00036: 36 0.519371 0.643946 0.06389446 :BAN00037: 37 0.589548 0.728761 0.00000000 :BAN00038: 38 0.597810 0.739153 0.00000000 :BAN00039: 39 0.705198 0.849438 0.00000000 :BAN00040: 40 0.772565 0.899257 0.00000000 :BAN00041: 41 0.858211 0.952899 0.00000000 Energy to separate low and high energystates: 0.14561 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03177 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576638 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2254 0.0264 2.1213 4.3015 0.0000 1.3052 1.2899 1.1786 2.4517 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1545 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.063602 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793495 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3384 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.938629 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579679348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324823494 Ry :2S 001: 2S -431.307599922 Ry :2PP001: 2P* -406.200231321 Ry :2P 001: 2P -378.142311067 Ry :3S 001: 3S -90.232023955 Ry :3PP001: 3P* -79.699168877 Ry :3P 001: 3P -74.275741284 Ry :3DD001: 3D* -55.806341002 Ry :3D 001: 3D -54.650334226 Ry :4S 001: 4S -16.877254420 Ry :4PP001: 4P* -13.049154823 Ry :4P 001: 4P -11.918991450 Ry :4DD001: 4D* -5.669225385 Ry :4D 001: 4D -5.477155641 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247547911 Ry :2S 002: 2S -59.168947463 Ry :2PP002: 2P* -50.871460601 Ry :2P 002: 2P -49.954011971 Ry :3S 002: 3S -5.840020848 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.786 0.000 0.000 -412.786 :1S 003: 1S -860.109700563 Ry :2S 003: 2S -108.241962235 Ry :2PP003: 2P* -96.598588078 Ry :2P 003: 2P -93.911293771 Ry :3S 003: 3S -12.997314329 Ry :3PP003: 3P* -9.086257936 Ry :3P 003: 3P -8.717176612 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.566682 0.000000 485343.563140 485746.129822 :RTO002: 2 5.842427 0.000000 15302.877430 15308.719857 :RTO003: 3 41.038247 0.000000 36570.226376 36611.264622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0688868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600238 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925600 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001687 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001490 :DIS : CHARGE DISTANCE ( 0.0001687 for atom 2 spin 1) 0.0001381 :BIG check (qbig,qrms,qtot) 0.562D-04 0.102D-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 17.11206 DISTAN 0.0000479 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000535 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.6187 Expected 0.4067 Next 0.9291 All 0.3909 :INFO : Bounds 0.200D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.330 RED 0.619 PRED 0.407 NEXT 0.929 :INFO : DMIXM and Projections 0.108D+00 0.929D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.117D-03 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.288D-03 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.662 0.000 0.000 94.662 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.662 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.662000000 partial forces ------- BFA.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17985E+00 :EFG001: EFG = -8.62592 *10**21 V / m**2 V20 TOT/SRF= -7.47026 -0.04361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31296 0.00000 0.00000 4.31296 0.00000 0.00000 0.00000 4.31296 0.00000 0.00000 4.31296 0.00000 0.00000 0.00000 -8.62592 0.00000 0.00000 -8.62592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52420E+00 :EFG002: EFG = 1.01997 *10**21 V / m**2 V20 TOT/SRF= 0.88332 -0.02612 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50998 0.00000 0.00000 -0.50998 0.00000 0.00000 0.00000 -0.50998 0.00000 0.00000 -0.50998 0.00000 0.00000 0.00000 1.01997 0.00000 0.00000 1.01997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30090E+00 :EFG003: EFG = -0.96161 *10**21 V / m**2 V20 TOT/SRF= -0.83278 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.48080 0.00000 0.00000 0.48080 0.00000 0.00000 0.00000 0.48080 0.00000 0.00000 0.48080 0.00000 0.00000 0.00000 -0.96161 0.00000 0.00000 -0.96161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.995 0.000 0.000 506.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987089E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3732403E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800431E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800431E-03 :DEN : DENSITY INTEGRALS = -12243.045460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79215 -0.79215 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53619 -0.79215 -0.74404 v5,v5c,v5x -1.53619 -0.79215 -0.74404 :VZERY:v0,v0c,v0x -1.87447 -1.09933 -0.77514 v5,v5c,v5x -1.87447 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515238 -3.3515238 -3.3464585 -3.3464585 -3.3436322 :EIG00006: -3.3425354 -2.0038383 -2.0036989 -2.0036281 -2.0036281 :EIG00011: -2.0036138 -2.0036138 -2.0029563 -2.0028902 -2.0025759 :EIG00016: -2.0024916 -1.4592824 -0.3991717 -0.3562851 -0.3562851 :EIG00021: -0.3073048 -0.1707811 0.2060712 0.3169428 0.3315389 :EIG00026: 0.3315389 0.3795760 0.3923812 0.3923812 0.4763400 :EIG00031: 0.4851501 0.5277420 0.5408939 0.5408939 0.5723709 :EIG00036: 0.6226095 0.7287618 0.7391530 0.7391530 0.7964412 :EIG00041: 0.8582061 0.8920760 0.9174091 0.9655988 0.9655988 :EIG00046: 0.9799286 1.1266129 1.1266129 1.1381449 1.1575343 :EIG00051: 1.1853864 1.1858022 1.1883094 1.1883094 1.2399469 :EIG00056: 1.2399469 1.2903639 1.4066715 1.4066715 1.4821751 :EIG00061: 1.5310960 1.5606308 1.5681514 1.5759498 1.5759498 :EIG00066: 1.6393183 1.9016052 1.9039666 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322739 0.353567 2.00000000 :BAN00027: 27 0.339116 0.383281 2.00000000 :BAN00028: 28 0.355012 0.417233 2.00000000 :BAN00029: 29 0.390267 0.440887 2.00000000 :BAN00030: 30 0.427879 0.482333 2.00000000 :BAN00031: 31 0.436584 0.508878 2.00000000 :BAN00032: 32 0.448811 0.527907 2.00000000 :BAN00033: 33 0.478182 0.554163 1.93643706 :BAN00034: 34 0.488173 0.554469 1.88047463 :BAN00035: 35 0.514130 0.614422 0.11918840 :BAN00036: 36 0.519368 0.643943 0.06389991 :BAN00037: 37 0.589544 0.728762 0.00000000 :BAN00038: 38 0.597807 0.739153 0.00000000 :BAN00039: 39 0.705198 0.849436 0.00000000 :BAN00040: 40 0.772557 0.899252 0.00000000 :BAN00041: 41 0.858206 0.952896 0.00000000 Energy to separate low and high energystates: 0.14561 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03176 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071295 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9560 0.2047 0.0238 1.6599 3.2961 0.0000 0.0394 0.0463 0.0259 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4513 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.576973 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060888 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3052 1.2899 1.1787 2.4517 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2647 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.065710 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793465 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576610.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.938617 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579632259 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324834408 Ry :2S 001: 2S -431.307610291 Ry :2PP001: 2P* -406.200241810 Ry :2P 001: 2P -378.142321515 Ry :3S 001: 3S -90.232033358 Ry :3PP001: 3P* -79.699178322 Ry :3P 001: 3P -74.275750693 Ry :3DD001: 3D* -55.806350526 Ry :3D 001: 3D -54.650343735 Ry :4S 001: 4S -16.877263681 Ry :4PP001: 4P* -13.049164119 Ry :4P 001: 4P -11.919000777 Ry :4DD001: 4D* -5.669234812 Ry :4D 001: 4D -5.477165082 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247580466 Ry :2S 002: 2S -59.168972702 Ry :2PP002: 2P* -50.871487001 Ry :2P 002: 2P -49.954038263 Ry :3S 002: 3S -5.840028434 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 412.514 0.000 0.000 -412.514 :1S 003: 1S -860.109701206 Ry :2S 003: 2S -108.241960780 Ry :2PP003: 2P* -96.598587090 Ry :2P 003: 2P -93.911292719 Ry :3S 003: 3S -12.997305992 Ry :3PP003: 3P* -9.086249588 Ry :3P 003: 3P -8.717168152 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567037 0.000000 485343.563241 485746.130278 :RTO002: 2 5.842378 0.000000 15302.877880 15308.720258 :RTO003: 3 41.038010 0.000000 36570.226307 36611.264317 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199644 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599925 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001066 :DIS : CHARGE DISTANCE ( 0.0001066 for atom 3 spin 1) 0.0000890 :BIG check (qbig,qrms,qtot) 0.355D-04 0.654D-04 0.890D-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 17.11212 DISTAN 0.0000398 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000368 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.7630 Expected 0.9291 Next 0.5330 All 0.7108 :INFO : Bounds 0.151D+00 0.200D+00 0.188D+00 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.763 PRED 0.929 NEXT 0.533 :INFO : DMIXM and Projections 0.151D+00 0.533D+00 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.127D-03 ANGLE= 10.5 DEGREES :DIRB : |BROYD|= 0.679D-03 |PRATT|= 0.284D-03 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689364 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926045 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.481 0.000 0.000 94.481 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.481 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.481000000 partial forces ------- BFA.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17983E+00 :EFG001: EFG = -8.62605 *10**21 V / m**2 V20 TOT/SRF= -7.47038 -0.04365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31303 0.00000 0.00000 4.31303 0.00000 0.00000 0.00000 4.31303 0.00000 0.00000 4.31303 0.00000 0.00000 0.00000 -8.62605 0.00000 0.00000 -8.62605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.01599 *10**21 V / m**2 V20 TOT/SRF= 0.87987 -0.02615 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50799 0.00000 0.00000 -0.50799 0.00000 0.00000 0.00000 -0.50799 0.00000 0.00000 -0.50799 0.00000 0.00000 0.00000 1.01599 0.00000 0.00000 1.01599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.95826 *10**21 V / m**2 V20 TOT/SRF= -0.82987 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.47913 0.00000 0.00000 0.47913 0.00000 0.00000 0.00000 0.47913 0.00000 0.00000 0.47913 0.00000 0.00000 0.00000 -0.95826 0.00000 0.00000 -0.95826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 506.133 0.000 0.000 506.133 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987761E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2987761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3731055E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800213E-03 :DEN : DENSITY INTEGRALS = -12243.043977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79218 -0.79218 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53622 -0.79218 -0.74404 v5,v5c,v5x -1.53622 -0.79218 -0.74404 :VZERY:v0,v0c,v0x -1.87446 -1.09933 -0.77514 v5,v5c,v5x -1.87446 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515346 -3.3515346 -3.3464694 -3.3464694 -3.3436188 :EIG00006: -3.3425220 -2.0038261 -2.0036867 -2.0036177 -2.0036177 :EIG00011: -2.0036035 -2.0036035 -2.0029442 -2.0028781 -2.0025660 :EIG00016: -2.0024817 -1.4593032 -0.3991827 -0.3563078 -0.3563078 :EIG00021: -0.3072905 -0.1707703 0.2060709 0.3169427 0.3315505 :EIG00026: 0.3315505 0.3795719 0.3923938 0.3923938 0.4763452 :EIG00031: 0.4851615 0.5277327 0.5409006 0.5409006 0.5723607 :EIG00036: 0.6225956 0.7287628 0.7391570 0.7391570 0.7964466 :EIG00041: 0.8581981 0.8920825 0.9174122 0.9655921 0.9655921 :EIG00046: 0.9799076 1.1265936 1.1265936 1.1381531 1.1575165 :EIG00051: 1.1853754 1.1857862 1.1882950 1.1882950 1.2399498 :EIG00056: 1.2399498 1.2903562 1.4066683 1.4066683 1.4821811 :EIG00061: 1.5310939 1.5606373 1.5681571 1.5759432 1.5759432 :EIG00066: 1.6393129 1.9016118 1.9039690 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322750 0.353576 2.00000000 :BAN00027: 27 0.339126 0.383292 2.00000000 :BAN00028: 28 0.355017 0.417240 2.00000000 :BAN00029: 29 0.390279 0.440886 2.00000000 :BAN00030: 30 0.427884 0.482343 2.00000000 :BAN00031: 31 0.436593 0.508874 2.00000000 :BAN00032: 32 0.448813 0.527898 2.00000000 :BAN00033: 33 0.478189 0.554167 1.93641782 :BAN00034: 34 0.488179 0.554477 1.88045146 :BAN00035: 35 0.514135 0.614418 0.11920894 :BAN00036: 36 0.519364 0.643939 0.06392178 :BAN00037: 37 0.589543 0.728763 0.00000000 :BAN00038: 38 0.597806 0.739157 0.00000000 :BAN00039: 39 0.705203 0.849435 0.00000000 :BAN00040: 40 0.772542 0.899243 0.00000000 :BAN00041: 41 0.858198 0.952888 0.00000000 Energy to separate low and high energystates: 0.14562 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03177 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2048 0.0238 1.6599 3.2962 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577525 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060883 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3052 1.2900 1.1787 2.4516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.073849 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793428 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5284 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.938710 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579424870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324859994 Ry :2S 001: 2S -431.307634377 Ry :2PP001: 2P* -406.200266223 Ry :2P 001: 2P -378.142345816 Ry :3S 001: 3S -90.232054677 Ry :3PP001: 3P* -79.699199769 Ry :3P 001: 3P -74.275772024 Ry :3DD001: 3D* -55.806372203 Ry :3D 001: 3D -54.650365368 Ry :4S 001: 4S -16.877283724 Ry :4PP001: 4P* -13.049184198 Ry :4P 001: 4P -11.919020871 Ry :4DD001: 4D* -5.669255007 Ry :4D 001: 4D -5.477185286 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247623307 Ry :2S 002: 2S -59.169003229 Ry :2PP002: 2P* -50.871519424 Ry :2P 002: 2P -49.954070512 Ry :3S 002: 3S -5.840032459 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.986 0.000 0.000 -411.986 :1S 003: 1S -860.109713045 Ry :2S 003: 2S -108.241967476 Ry :2PP003: 2P* -96.598594922 Ry :2P 003: 2P -93.911300399 Ry :3S 003: 3S -12.997295448 Ry :3PP003: 3P* -9.086238972 Ry :3P 003: 3P -8.717157238 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567995 0.000000 485343.563663 485746.131658 :RTO002: 2 5.842278 0.000000 15302.878583 15308.720861 :RTO003: 3 41.037626 0.000000 36570.226274 36611.263900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2200061 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0599879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689364 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926045 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0000391 for atom 3 spin 1) 0.0000292 :BIG check (qbig,qrms,qtot) 0.130D-04 0.221D-04 0.292D-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 17.11226 DISTAN 0.0000253 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000129 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.5127 Expected 0.5330 Next 0.7130 All 0.4093 :INFO : Bounds 0.303D+00 0.200D+00 0.140D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 3.504 RED 0.513 PRED 0.533 NEXT 0.713 :INFO : DMIXM and Projections 0.140D+00 0.713D+00 :DIRP : |BROYD|= 0.195D-03 |PRATT|= 0.653D-04 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 0.324D-03 |PRATT|= 0.105D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258010 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.147 0.000 0.000 94.147 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.147 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.147000000 partial forces ------- BFA.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17982E+00 :EFG001: EFG = -8.62609 *10**21 V / m**2 V20 TOT/SRF= -7.47041 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31304 0.00000 0.00000 4.31304 0.00000 0.00000 0.00000 4.31304 0.00000 0.00000 4.31304 0.00000 0.00000 0.00000 -8.62609 0.00000 0.00000 -8.62609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52422E+00 :EFG002: EFG = 1.01754 *10**21 V / m**2 V20 TOT/SRF= 0.88121 -0.02616 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50877 0.00000 0.00000 -0.50877 0.00000 0.00000 0.00000 -0.50877 0.00000 0.00000 -0.50877 0.00000 0.00000 0.00000 1.01754 0.00000 0.00000 1.01754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.95589 *10**21 V / m**2 V20 TOT/SRF= -0.82782 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.47794 0.00000 0.00000 0.47794 0.00000 0.00000 0.00000 0.47794 0.00000 0.00000 0.47794 0.00000 0.00000 0.00000 -0.95589 0.00000 0.00000 -0.95589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.771 0.000 0.000 505.771 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988232E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729868E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800099E-03 :DEN : DENSITY INTEGRALS = -12243.042895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79219 -0.79219 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53623 -0.79219 -0.74403 v5,v5c,v5x -1.53623 -0.79219 -0.74403 :VZERY:v0,v0c,v0x -1.87447 -1.09933 -0.77514 v5,v5c,v5x -1.87447 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515427 -3.3515427 -3.3464776 -3.3464776 -3.3436253 :EIG00006: -3.3425285 -2.0038261 -2.0036867 -2.0036187 -2.0036187 :EIG00011: -2.0036045 -2.0036045 -2.0029443 -2.0028782 -2.0025673 :EIG00016: -2.0024830 -1.4593053 -0.3991827 -0.3563107 -0.3563107 :EIG00021: -0.3072863 -0.1707663 0.2060701 0.3169408 0.3315504 :EIG00026: 0.3315504 0.3795669 0.3923958 0.3923958 0.4763417 :EIG00031: 0.4851583 0.5277262 0.5408976 0.5408976 0.5723537 :EIG00036: 0.6225952 0.7287628 0.7391562 0.7391562 0.7964487 :EIG00041: 0.8581970 0.8920832 0.9174115 0.9655917 0.9655917 :EIG00046: 0.9799046 1.1265913 1.1265913 1.1381557 1.1575153 :EIG00051: 1.1853748 1.1857854 1.1882942 1.1882942 1.2399508 :EIG00056: 1.2399508 1.2903547 1.4066687 1.4066687 1.4821828 :EIG00061: 1.5310947 1.5606403 1.5681577 1.5759425 1.5759425 :EIG00066: 1.6393137 1.9016129 1.9039689 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322750 0.353579 2.00000000 :BAN00027: 27 0.339126 0.383294 2.00000000 :BAN00028: 28 0.355017 0.417238 2.00000000 :BAN00029: 29 0.390281 0.440882 2.00000000 :BAN00030: 30 0.427881 0.482340 2.00000000 :BAN00031: 31 0.436590 0.508872 2.00000000 :BAN00032: 32 0.448810 0.527891 2.00000000 :BAN00033: 33 0.478184 0.554165 1.93641957 :BAN00034: 34 0.488175 0.554475 1.88045200 :BAN00035: 35 0.514130 0.614416 0.11920803 :BAN00036: 36 0.519361 0.643937 0.06392039 :BAN00037: 37 0.589537 0.728763 0.00000000 :BAN00038: 38 0.597801 0.739156 0.00000000 :BAN00039: 39 0.705202 0.849434 0.00000000 :BAN00040: 40 0.772541 0.899242 0.00000000 :BAN00041: 41 0.858197 0.952887 0.00000000 Energy to separate low and high energystates: 0.14563 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03176 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2047 0.0238 1.6599 3.2962 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577685 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3052 1.2900 1.1787 2.4516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.074253 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793404 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5283 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.938809 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579571295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324867216 Ry :2S 001: 2S -431.307640178 Ry :2PP001: 2P* -406.200272327 Ry :2P 001: 2P -378.142351816 Ry :3S 001: 3S -90.232057927 Ry :3PP001: 3P* -79.699203140 Ry :3P 001: 3P -74.275775281 Ry :3DD001: 3D* -55.806375784 Ry :3D 001: 3D -54.650368908 Ry :4S 001: 4S -16.877285361 Ry :4PP001: 4P* -13.049185836 Ry :4P 001: 4P -11.919022488 Ry :4DD001: 4D* -5.669256636 Ry :4D 001: 4D -5.477186913 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247650332 Ry :2S 002: 2S -59.169023400 Ry :2PP002: 2P* -50.871540586 Ry :2P 002: 2P -49.954091584 Ry :3S 002: 3S -5.840040596 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.741 0.000 0.000 -411.741 :1S 003: 1S -860.109730340 Ry :2S 003: 2S -108.241981388 Ry :2PP003: 2P* -96.598609603 Ry :2P 003: 2P -93.911314974 Ry :3S 003: 3S -12.997296669 Ry :3PP003: 3P* -9.086240098 Ry :3P 003: 3P -8.717158126 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567930 0.000000 485343.564117 485746.132047 :RTO002: 2 5.842269 0.000000 15302.878966 15308.721235 :RTO003: 3 41.037504 0.000000 36570.226087 36611.263591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689402 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7925969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258010 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0000490 for atom 2 spin 1) 0.0000286 :BIG check (qbig,qrms,qtot) 0.163D-04 0.236D-04 0.286D-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 17.11243 DISTAN 0.0000145 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000124 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.7943 Expected 0.7130 Next 0.4793 All 0.8460 :INFO : Bounds 0.166D+00 0.200D+00 0.209D+00 0.166D+00 :DIRM : MEMORY 8/8 RESCALE 3.312 RED 0.794 PRED 0.713 NEXT 0.479 :INFO : DMIXM and Projections 0.166D+00 0.479D+00 :DIRP : |BROYD|= 0.884D-04 |PRATT|= 0.420D-04 ANGLE= 6.4 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.103D-03 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.166 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689388 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600157 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.030 0.000 0.000 94.030 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.030 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.030000000 partial forces ------- BFA.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17983E+00 :EFG001: EFG = -8.62623 *10**21 V / m**2 V20 TOT/SRF= -7.47053 -0.04366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.31311 0.00000 0.00000 4.31311 0.00000 0.00000 0.00000 4.31311 0.00000 0.00000 4.31311 0.00000 0.00000 0.00000 -8.62623 0.00000 0.00000 -8.62623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.52421E+00 :EFG002: EFG = 1.01914 *10**21 V / m**2 V20 TOT/SRF= 0.88260 -0.02617 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50957 0.00000 0.00000 -0.50957 0.00000 0.00000 0.00000 -0.50957 0.00000 0.00000 -0.50957 0.00000 0.00000 0.00000 1.01914 0.00000 0.00000 1.01914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.30092E+00 :EFG003: EFG = -0.95475 *10**21 V / m**2 V20 TOT/SRF= -0.82684 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.47737 0.00000 0.00000 0.47737 0.00000 0.00000 0.00000 0.47737 0.00000 0.00000 0.47737 0.00000 0.00000 0.00000 -0.95475 0.00000 0.00000 -0.95475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 505.803 0.000 0.000 505.803 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988451E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2988451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729178E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3729178E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800035E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4800035E-03 :DEN : DENSITY INTEGRALS = -12243.043077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.79219 -0.79219 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.09933 -1.09933 :VZERO:v0,v0c,v0x -1.53622 -0.79219 -0.74403 v5,v5c,v5x -1.53622 -0.79219 -0.74403 :VZERY:v0,v0c,v0x -1.87447 -1.09933 -0.77514 v5,v5c,v5x -1.87447 -1.09933 -0.77514 :VZERX:v0,v0c,v0x -0.73586 0.00000 -0.73586 v5,v5c,v5x -0.73586 0.00000 -0.73586 ------- BFA.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ba :e__0001: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= 0.3080 APW+lo :E0_0001: E( 0)= -1.4750 LOCAL ORBITAL :E1_0001: E( 1)= 0.3500 APW+lo :E1_0001: E( 1)= -0.3960 LOCAL ORBITAL :E2_0001: E( 2)= 0.4100 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0002: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= 0.2780 APW+lo :E0_0002: E( 0)= -0.2630 LOCAL ORBITAL :E1_0002: E( 1)= 0.3830 APW+lo :E1_0002: E( 1)= -3.3560 E(BOTTOM)= -3.392 E(TOP)= -3.320 LOCAL ORBITAL :E2_0002: E( 2)= 0.4860 APW+lo :E2_0002: E( 2)= -0.2480 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0003: OVERALL ENERGY PARAMETER IS 0.3813 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3450 APW+lo :E0_0003: E( 0)= -0.2250 LOCAL ORBITAL :E1_0003: E( 1)= 0.3490 APW+lo :E2_0003: E( 2)= 0.4770 APW+lo :E2_0003: E( 2)= -2.0160 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 940LOs: 79 RKM= 8.94 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.3515351 -3.3515351 -3.3464700 -3.3464700 -3.3436188 :EIG00006: -3.3425221 -2.0038320 -2.0036926 -2.0036248 -2.0036248 :EIG00011: -2.0036106 -2.0036106 -2.0029502 -2.0028841 -2.0025734 :EIG00016: -2.0024892 -1.4593015 -0.3991801 -0.3563067 -0.3563067 :EIG00021: -0.3072883 -0.1707676 0.2060704 0.3169424 0.3315525 :EIG00026: 0.3315525 0.3795707 0.3923960 0.3923960 0.4763458 :EIG00031: 0.4851627 0.5277320 0.5409013 0.5409013 0.5723602 :EIG00036: 0.6225994 0.7287636 0.7391588 0.7391588 0.7964485 :EIG00041: 0.8581995 0.8920850 0.9174129 0.9655932 0.9655932 :EIG00046: 0.9799083 1.1265949 1.1265949 1.1381567 1.1575186 :EIG00051: 1.1853776 1.1857884 1.1882968 1.1882968 1.2399509 :EIG00056: 1.2399509 1.2903566 1.4066695 1.4066695 1.4821823 :EIG00061: 1.5310958 1.5606401 1.5681582 1.5759447 1.5759447 :EIG00066: 1.6393163 1.9016120 1.9039685 ******************************************************** :KPT : NUMBER OF K-POINTS: 75 ------- BFA.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00026: 26 0.322752 0.353579 2.00000000 :BAN00027: 27 0.339128 0.383294 2.00000000 :BAN00028: 28 0.355018 0.417240 2.00000000 :BAN00029: 29 0.390281 0.440886 2.00000000 :BAN00030: 30 0.427883 0.482344 2.00000000 :BAN00031: 31 0.436593 0.508875 2.00000000 :BAN00032: 32 0.448813 0.527897 2.00000000 :BAN00033: 33 0.478189 0.554168 1.93641910 :BAN00034: 34 0.488180 0.554478 1.88045152 :BAN00035: 35 0.514135 0.614419 0.11920796 :BAN00036: 36 0.519364 0.643940 0.06392142 :BAN00037: 37 0.589543 0.728764 0.00000000 :BAN00038: 38 0.597806 0.739159 0.00000000 :BAN00039: 39 0.705205 0.849436 0.00000000 :BAN00040: 40 0.772545 0.899245 0.00000000 :BAN00041: 41 0.858199 0.952888 0.00000000 Energy to separate low and high energystates: 0.14563 :NLDA : NUMBER OF ELECTRONS = 68.000 :FLDA : F E R M I - ENERGY = 1.03177 :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 LMMAX 6 LM= 0 0 2 0 4 0 4 4 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 68.000 :FER : F E R M I - ENERGY = 0.60525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 7.071333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 1.8858 4.9561 0.2047 0.0238 1.6599 3.2962 0.0000 0.0394 0.0463 0.0260 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 1.8530 -1.4514 4.7713 -0.3733 0.0054 -0.2418 0.0009 -0.2444 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0328 0.3212 0.1847 0.3389 0.1993 0.4032 0.0229 0.4524 :VZZ001: EFG INSIDE SPHERE 1 = -8.577518 UP TO R = 2.50000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 13.060900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 0.3792 6.4228 6.2255 0.0264 2.1213 4.3015 0.0000 1.3052 1.2900 1.1787 2.4516 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.0867 -0.2646 6.0619 -3.3089 0.0709 -0.2435 0.0062 -0.4631 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.2925 0.2719 0.3609 0.3547 6.1546 0.4541 0.0202 0.3765 :VZZ002: EFG INSIDE SPHERE 2 = 1.073904 UP TO R = 2.39000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 12.793422 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.1851 1.576510.0190 0.0105 0.5283 1.0482 0.0000 2.0047 2.0050 2.0041 4.0052 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.1148 -0.2256 0.0165 -0.3625 9.9607 -2.0032 0.0004 -1.5263 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0703 0.3472 1.5600 0.3385 0.0583 0.4386 0.0101 0.4672 :VZZ003: EFG INSIDE SPHERE 3 = -0.938955 UP TO R = 2.12000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 68.000000 :SUM : SUM OF EIGENVALUES = -76.579524354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 74.5088061348 = 25.437464224 sum_i Sigma_oo(i)*n(i)/2= 78.7857785953 *n/2= 78.8220385742 :EORB -0.63403352973 ------- BFA.scfc -------- 1.ATOM Ba 14 CORE STATES :1S 001: 1S -2735.324868556 Ry :2S 001: 2S -431.307640701 Ry :2PP001: 2P* -406.200273020 Ry :2P 001: 2P -378.142352450 Ry :3S 001: 3S -90.232056939 Ry :3PP001: 3P* -79.699202226 Ry :3P 001: 3P -74.275774291 Ry :3DD001: 3D* -55.806374998 Ry :3D 001: 3D -54.650368095 Ry :4S 001: 4S -16.877282762 Ry :4PP001: 4P* -13.049183190 Ry :4P 001: 4P -11.919019773 Ry :4DD001: 4D* -5.669253786 Ry :4D 001: 4D -5.477184042 Ry 2.ATOM Fe 5 CORE STATES :1S 002: 1S -513.247633166 Ry :2S 002: 2S -59.169007463 Ry :2PP002: 2P* -50.871524351 Ry :2P 002: 2P -49.954075378 Ry :3S 002: 3S -5.840032851 Ry 3.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 411.739 0.000 0.000 -411.739 :1S 003: 1S -860.109739233 Ry :2S 003: 2S -108.241990063 Ry :2PP003: 2P* -96.598618357 Ry :2P 003: 2P -93.911323716 Ry :3S 003: 3S -12.997303011 Ry :3PP003: 3P* -9.086246388 Ry :3P 003: 3P -8.717164354 Ry ------- BFA.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 402.567887 0.000000 485343.564484 485746.132371 :RTO002: 2 5.842288 0.000000 15302.878832 15308.721120 :RTO003: 3 41.037612 0.000000 36570.225896 36611.263508 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.2199887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926148 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 174.00000 173.99417 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.2258078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689388 :OTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600157 :OTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000113 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 2 spin 1) 0.0000077 :BIG check (qbig,qrms,qtot) 0.376D-05 0.591D-05 0.772D-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 17.11252 DISTAN 0.0000102 :CHARG: CLM CHARGE TOTAL 6.83123 DISTAN 0.0000041 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.292D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.5498 Expected 0.4793 Next 0.6731 All 0.4013 :INFO : Bounds 0.332D+00 0.200D+00 0.149D+00 0.149D+00 :DIRM : MEMORY 8/8 RESCALE 2.921 RED 0.550 PRED 0.479 NEXT 0.673 :INFO : DMIXM and Projections 0.149D+00 0.673D+00 :DIRP : |BROYD|= 0.733D-04 |PRATT|= 0.233D-04 ANGLE= 4.1 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.363D-04 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.149 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.2258082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 53.0689392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 25.0600141 :CTO003: TOTAL CHARGE IN SPHERE 3 = 30.7926122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 174.00000 174.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -30414.962951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR003: 3.ATOM 94.064 0.000 0.000 94.064 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 0.000 partial forces :FCA003: 3.ATOM 0.000 0.000 94.064 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 94.064000000 partial forces